For BMRB entry 18793: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.233 120.233 119.374 0.859 RESID 1 (M): C 176.466 176.466 174.463 2.003 RESID 1 (M): CA 54.999 54.999 56.100 -1.101 RESID 1 (M): CB 31.334 31.334 31.521 -0.187 RESID 1 (M): H 8.288 8.288 8.341 -0.053 RESID 2 (S): N 117.150 117.150 114.609 2.541 RESID 2 (S): C 175.585 175.585 174.464 1.121 RESID 2 (S): CA 58.221 58.221 57.483 0.738 RESID 2 (S): CB 62.221 62.221 64.687 -2.466 RESID 2 (S): H 8.191 8.191 8.235 -0.044 RESID 3 (Q): N 122.952 122.952 122.518 0.434 RESID 3 (Q): C 176.703 176.703 177.807 -1.104 RESID 3 (Q): CA 55.888 55.888 59.280 -3.392 RESID 3 (Q): CB 27.445 27.445 28.510 -1.065 RESID 3 (Q): H 8.334 8.334 8.698 -0.364 RESID 4 (S): N 117.024 117.024 114.830 2.194 RESID 4 (S): C 176.059 176.059 176.515 -0.456 RESID 4 (S): CA 59.443 59.443 60.771 -1.328 RESID 4 (S): CB 61.888 61.888 63.017 -1.129 RESID 4 (S): H 8.300 8.300 8.402 -0.102 RESID 5 (N): N 122.025 122.025 120.914 1.111 RESID 5 (N): C 177.049 177.049 177.313 -0.264 RESID 5 (N): CA 55.110 55.110 56.040 -0.930 RESID 5 (N): CB 37.454 37.454 38.163 -0.709 RESID 5 (N): H 8.517 8.517 8.415 0.102 RESID 6 (R): N 119.117 119.117 120.541 -1.424 RESID 6 (R): C 177.144 177.144 179.026 -1.882 RESID 6 (R): CA 57.366 57.366 59.507 -2.141 RESID 6 (R): CB 28.348 28.348 30.219 -1.871 RESID 6 (R): H 8.194 8.194 7.697 0.497 RESID 7 (E): N 117.987 117.987 119.619 -1.632 RESID 7 (E): C 179.178 179.178 178.681 0.497 RESID 7 (E): CA 58.332 58.332 59.292 -0.960 RESID 7 (E): CB 28.112 28.112 29.557 -1.445 RESID 7 (E): H 7.902 7.902 8.220 -0.318 RESID 8 (L): N 120.359 120.359 121.889 -1.530 RESID 8 (L): C 178.161 178.161 178.614 -0.453 RESID 8 (L): CA 56.999 56.999 58.214 -1.215 RESID 8 (L): CB 40.222 40.222 42.435 -2.213 RESID 8 (L): H 7.690 7.690 8.387 -0.697 RESID 9 (V): N 117.926 117.926 116.326 1.600 RESID 9 (V): C 176.839 176.839 177.682 -0.843 RESID 9 (V): CA 66.554 66.554 66.326 0.228 RESID 9 (V): CB 31.001 31.001 30.287 0.714 RESID 9 (V): H 7.512 7.512 8.009 -0.497 RESID 10 (V): N 117.730 117.730 121.629 -3.899 RESID 10 (V): C 178.364 178.364 178.138 0.226 RESID 10 (V): CA 65.999 65.999 66.655 -0.656 RESID 10 (V): CB 30.112 30.112 30.812 -0.700 RESID 10 (V): H 8.254 8.254 7.562 0.692 RESID 11 (D): N 121.346 121.346 121.553 -0.207 RESID 11 (D): C 177.212 177.212 178.158 -0.946 RESID 11 (D): CA 57.999 57.999 57.502 0.497 RESID 11 (D): CB 42.111 42.111 40.664 1.447 RESID 11 (D): H 8.029 8.029 8.236 -0.207 RESID 12 (F): N 120.632 120.632 120.587 0.045 RESID 12 (F): C 177.890 177.890 177.347 0.543 RESID 12 (F): CA 62.110 62.110 61.102 1.008 RESID 12 (F): CB 38.778 38.778 39.057 -0.279 RESID 12 (F): H 8.120 8.120 7.725 0.395 RESID 13 (L): N 117.068 117.068 121.247 -4.179 RESID 13 (L): C 179.280 179.280 178.734 0.546 RESID 13 (L): CA 57.555 57.555 57.685 -0.130 RESID 13 (L): CB 40.222 40.222 40.853 -0.631 RESID 13 (L): H 8.770 8.770 8.507 0.263 RESID 14 (S): N 114.398 114.398 114.567 -0.169 RESID 14 (S): C 176.941 176.941 176.448 0.493 RESID 14 (S): CA 61.777 61.777 61.180 0.597 RESID 14 (S): CB 60.824 60.824 62.998 -2.174 RESID 14 (S): H 8.407 8.407 8.545 -0.138 RESID 15 (Y): N 125.435 125.435 123.079 2.356 RESID 15 (Y): C 177.991 177.991 177.353 0.638 RESID 15 (Y): CA 59.274 59.274 60.380 -1.106 RESID 15 (Y): CB 36.457 36.457 38.031 -1.574 RESID 15 (Y): H 8.129 8.129 7.960 0.169 RESID 16 (K): N 120.549 120.549 118.356 2.193 RESID 16 (K): C 180.127 180.127 179.533 0.594 RESID 16 (K): CA 56.221 56.221 58.732 -2.511 RESID 16 (K): CB 28.223 28.223 32.083 -3.860 RESID 16 (K): H 8.150 8.150 7.344 0.806 RESID 17 (L): N 118.843 118.843 120.538 -1.695 RESID 17 (L): C 179.653 179.653 178.744 0.909 RESID 17 (L): CA 57.777 57.777 57.090 0.687 RESID 17 (L): CB 39.667 39.667 41.763 -2.096 RESID 17 (L): H 8.581 8.581 8.107 0.474 RESID 18 (S): N 117.814 117.814 114.741 3.073 RESID 18 (S): C 178.297 178.297 176.007 2.290 RESID 18 (S): CA 60.492 60.492 61.283 -0.791 RESID 18 (S): CB 61.600 61.600 62.718 -1.117 RESID 18 (S): H 8.272 8.272 8.433 -0.161 RESID 19 (Q): N 123.182 123.182 119.613 3.569 RESID 19 (Q): C 176.941 176.941 177.551 -0.610 RESID 19 (Q): CA 57.666 57.666 58.153 -0.487 RESID 19 (Q): CB 27.334 27.334 28.746 -1.412 RESID 19 (Q): H 7.562 7.562 7.432 0.130 RESID 20 (K): N 116.732 116.732 116.526 0.206 RESID 20 (K): C 175.178 175.178 175.882 -0.704 RESID 20 (K): CA 52.999 52.999 56.119 -3.120 RESID 20 (K): CB 31.445 31.445 33.658 -2.213 RESID 20 (K): H 7.114 7.114 7.582 -0.468 RESID 21 (G): N 105.804 105.804 107.866 -2.062 RESID 21 (G): C 173.652 173.652 173.093 0.559 RESID 21 (G): CA 44.210 44.210 44.760 -0.550 RESID 21 (G): H 7.451 7.451 7.440 0.011 RESID 22 (Y): N 120.097 120.097 119.386 0.711 RESID 22 (Y): C 174.737 174.737 173.363 1.374 RESID 22 (Y): CA 54.666 54.666 57.378 -2.712 RESID 22 (Y): CB 39.667 39.667 41.684 -2.017 RESID 22 (Y): H 7.769 7.769 7.263 0.506 RESID 23 (S): N 115.275 115.275 117.520 -2.245 RESID 23 (S): C 174.262 174.262 174.772 -0.510 RESID 23 (S): CA 55.888 55.888 56.512 -0.624 RESID 23 (S): CB 63.888 63.888 64.990 -1.102 RESID 23 (S): H 8.483 8.483 8.415 0.068 RESID 24 (W): N 127.826 127.826 127.068 0.758 RESID 24 (W): C 176.669 176.669 176.233 0.436 RESID 24 (W): CA 59.385 59.385 58.639 0.746 RESID 24 (W): CB 29.479 29.479 28.982 0.497 RESID 24 (W): H 8.928 8.928 8.665 0.263 RESID 25 (S): N 111.710 111.710 114.841 -3.131 RESID 25 (S): C 174.974 174.974 175.331 -0.357 RESID 25 (S): CA 59.332 59.332 59.946 -0.614 RESID 25 (S): CB 61.888 61.888 62.883 -0.995 RESID 25 (S): H 8.146 8.146 7.251 0.895 RESID 26 (Q): N 119.553 119.553 116.319 3.234 RESID 26 (Q): C 175.991 175.991 174.682 1.309 RESID 26 (Q): CA 56.332 56.332 56.109 0.223 RESID 26 (Q): CB 27.112 27.112 29.228 -2.116 RESID 26 (Q): H 7.319 7.319 7.847 -0.528 RESID 27 (F): N 116.264 116.264 118.275 -2.011 RESID 27 (F): C 174.635 174.635 172.995 1.640 RESID 27 (F): CA 55.555 55.555 59.919 -4.364 RESID 27 (F): CB 38.556 38.556 38.299 0.257 RESID 27 (F): H 7.109 7.109 8.237 -1.128 RESID 28 (S): N 114.011 114.011 111.278 2.733 RESID 28 (S): C 173.313 173.313 172.804 0.509 RESID 28 (S): CA 56.555 56.555 57.665 -1.110 RESID 28 (S): CB 62.665 62.665 64.964 -2.299 RESID 28 (S): H 7.058 7.058 7.451 -0.393 RESID 29 (D): N 123.008 123.008 122.862 0.146 RESID 29 (D): C 175.991 175.991 175.763 0.228 RESID 29 (D): CA 53.333 53.333 54.192 -0.859 RESID 29 (D): CB 39.889 39.889 41.365 -1.476 RESID 29 (D): H 8.220 8.220 8.677 -0.457 RESID 30 (V): N 119.570 119.570 120.784 -1.214 RESID 30 (V): C 175.788 175.788 175.276 0.512 RESID 30 (V): CA 61.332 61.332 63.791 -2.459 RESID 30 (V): CB 31.889 31.889 29.809 2.080 RESID 30 (V): H 7.823 7.823 8.127 -0.304 RESID 31 (E): N 124.976 124.976 118.593 6.383 RESID 31 (E): C 176.229 176.229 175.478 0.751 RESID 31 (E): CA 55.397 55.397 56.699 -1.302 RESID 31 (E): CB 28.704 28.704 31.110 -2.406 RESID 31 (E): H 8.390 8.390 8.617 -0.227 RESID 32 (E): N 122.629 122.629 116.443 6.186 RESID 32 (E): C 175.788 175.788 175.050 0.738 RESID 32 (E): CA 55.444 55.444 56.841 -1.397 RESID 32 (E): CB 29.001 29.001 30.498 -1.497 RESID 32 (E): H 8.307 8.307 8.163 0.144 RESID 33 (N): N 119.996 119.996 115.311 4.685 RESID 33 (N): C 174.601 174.601 174.874 -0.273 RESID 33 (N): CA 52.555 52.555 54.624 -2.069 RESID 33 (N): CB 37.778 37.778 37.517 0.261 RESID 33 (N): H 8.386 8.386 8.611 -0.225 RESID 34 (R): N 122.424 122.424 116.772 5.652 RESID 34 (R): C 176.195 176.195 176.665 -0.470 RESID 34 (R): CA 55.332 55.332 56.449 -1.117 RESID 34 (R): CB 29.334 29.334 30.268 -0.934 RESID 34 (R): H 8.211 8.211 8.211 0.000 RESID 35 (T): N 116.319 116.319 116.016 0.303 RESID 35 (T): C 174.093 174.093 174.629 -0.536 RESID 35 (T): CA 60.999 60.999 64.437 -3.438 RESID 35 (T): CB 68.887 68.887 68.860 0.027 RESID 35 (T): H 8.143 8.143 8.215 -0.072 RESID 36 (E): N 123.405 123.405 117.215 6.190 RESID 36 (E): C 175.279 175.279 175.750 -0.471 RESID 36 (E): CA 55.397 55.397 56.624 -1.227 RESID 36 (E): CB 28.815 28.815 27.301 1.514 RESID 36 (E): H 8.270 8.270 8.497 -0.227 RESID 37 (A): N 126.500 126.500 123.944 2.556 RESID 37 (A): C 175.279 175.279 176.701 -1.422 RESID 37 (A): CA 49.638 49.638 51.297 -1.659 RESID 37 (A): CB 17.074 17.074 19.198 -2.124 RESID 37 (A): H 8.170 8.170 8.153 0.017 RESID 39 (E): N 121.397 121.397 116.113 5.284 RESID 39 (E): C 176.771 176.771 175.443 1.328 RESID 39 (E): CA 55.999 55.999 56.471 -0.472 RESID 39 (E): CB 29.001 29.001 28.514 0.487 RESID 39 (E): H 8.480 8.480 8.225 0.255 RESID 40 (G): N 110.587 110.587 107.210 3.377 RESID 40 (G): C 174.330 174.330 174.091 0.239 RESID 40 (G): CA 44.555 44.555 45.465 -0.910 RESID 40 (G): H 8.388 8.388 8.193 0.195 RESID 41 (T): N 113.357 113.357 110.019 3.338 RESID 41 (T): C 175.279 175.279 174.430 0.849 RESID 41 (T): CA 61.332 61.332 61.936 -0.604 RESID 41 (T): CB 68.887 68.887 70.494 -1.607 RESID 41 (T): H 8.072 8.072 7.862 0.210 RESID 42 (E): N 123.483 123.483 120.427 3.056 RESID 42 (E): C 177.076 177.076 176.826 0.250 RESID 42 (E): CA 56.505 56.505 57.091 -0.586 RESID 42 (E): CB 28.040 28.040 30.905 -2.865 RESID 42 (E): H 8.741 8.741 8.213 0.528 RESID 43 (S): N 115.380 115.380 115.023 0.357 RESID 43 (S): C 175.483 175.483 174.454 1.029 RESID 43 (S): CA 57.999 57.999 61.615 -3.616 RESID 43 (S): CB 62.221 62.221 63.540 -1.319 RESID 43 (S): H 8.297 8.297 8.571 -0.274 RESID 86 (V): N 118.964 118.964 121.627 -2.663 RESID 86 (V): C 176.466 176.466 176.041 0.425 RESID 86 (V): CA 64.999 64.999 64.894 0.105 RESID 86 (V): CB 30.112 30.112 31.650 -1.538 RESID 86 (V): H 7.342 7.342 8.368 -1.026 RESID 87 (K): N 118.061 118.061 119.812 -1.751 RESID 87 (K): C 178.669 178.669 178.787 -0.118 RESID 87 (K): CA 58.443 58.443 59.662 -1.219 RESID 87 (K): CB 30.778 30.778 32.012 -1.234 RESID 87 (K): H 7.312 7.312 7.896 -0.584 RESID 88 (Q): N 116.417 116.417 118.394 -1.977 RESID 88 (Q): C 177.212 177.212 177.802 -0.590 RESID 88 (Q): CA 57.888 57.888 58.172 -0.284 RESID 88 (Q): CB 26.890 26.890 28.118 -1.228 RESID 88 (Q): H 7.924 7.924 7.964 -0.040 RESID 89 (A): N 120.666 120.666 123.295 -2.629 RESID 89 (A): C 179.076 179.076 179.234 -0.158 RESID 89 (A): CA 53.999 53.999 54.955 -0.956 RESID 89 (A): CB 17.113 17.113 18.376 -1.263 RESID 89 (A): H 7.605 7.605 7.889 -0.284 RESID 90 (L): N 119.883 119.883 118.920 0.963 RESID 90 (L): C 179.178 179.178 178.707 0.471 RESID 90 (L): CA 57.332 57.332 57.603 -0.271 RESID 90 (L): CB 40.889 40.889 40.679 0.210 RESID 90 (L): H 8.283 8.283 8.221 0.062 RESID 91 (R): N 118.692 118.692 118.853 -0.161 RESID 91 (R): C 178.432 178.432 178.849 -0.417 RESID 91 (R): CA 59.666 59.666 59.616 0.050 RESID 91 (R): CB 29.334 29.334 30.335 -1.001 RESID 91 (R): H 8.011 8.011 7.528 0.483 RESID 92 (E): N 116.799 116.799 118.945 -2.146 RESID 92 (E): C 179.788 179.788 179.087 0.701 RESID 92 (E): CA 58.110 58.110 59.376 -1.266 RESID 92 (E): CB 27.890 27.890 29.875 -1.985 RESID 92 (E): H 7.802 7.802 7.765 0.037 RESID 93 (A): N 124.583 124.583 119.539 5.044 RESID 93 (A): C 180.161 180.161 180.073 0.088 RESID 93 (A): CA 54.290 54.290 53.670 0.620 RESID 93 (A): CB 18.071 18.071 18.730 -0.659 RESID 93 (A): H 8.795 8.795 8.173 0.622 RESID 94 (G): N 107.341 107.341 106.528 0.813 RESID 94 (G): C 175.673 175.673 175.001 0.672 RESID 94 (G): CA 46.333 46.333 46.900 -0.567 RESID 94 (G): H 8.949 8.949 8.014 0.935 RESID 95 (D): N 122.494 122.494 117.827 4.667 RESID 95 (D): C 175.822 175.822 176.028 -0.206 RESID 95 (D): CA 62.448 62.448 55.287 7.161 RESID 95 (D): CB 38.604 38.604 42.707 -4.103 RESID 95 (D): H 8.129 8.129 7.720 0.409 RESID 96 (E): N 123.198 123.198 120.635 2.563 RESID 96 (E): C 177.367 177.367 177.400 -0.033 RESID 96 (E): CA 57.391 57.391 56.912 0.479 RESID 96 (E): CB 27.929 27.929 29.604 -1.675 RESID 96 (E): H 8.691 8.691 7.958 0.733 RESID 97 (F): N 113.232 113.232 115.822 -2.590 RESID 97 (F): C 175.163 175.163 175.871 -0.708 RESID 97 (F): CA 61.888 61.888 59.720 2.168 RESID 97 (F): H 7.939 7.939 7.631 0.308 N HA C CA CB H RESID 2 (S): 2.541 ----- 1.121 0.738 -2.466 -0.044 RESID 3 (Q): 0.434 ----- -1.104 -3.392 -1.065 -0.364 RESID 4 (S): 2.194 ----- -0.456 -1.328 -1.129 -0.102 RESID 5 (N): 1.111 ----- -0.264 -0.930 -0.709 0.102 RESID 6 (R): -1.424 ----- -1.882 -2.141 -1.871 0.497 RESID 7 (E): -1.632 ----- 0.497 -0.960 -1.445 -0.318 RESID 8 (L): -1.530 ----- -0.453 -1.215 -2.213 -0.697 RESID 9 (V): 1.600 ----- -0.843 0.228 0.714 -0.497 RESID 10 (V): -3.899 ----- 0.226 -0.656 -0.700 0.692 RESID 11 (D): -0.207 ----- -0.946 0.497 1.447 -0.207 RESID 12 (F): 0.045 ----- 0.543 1.008 -0.279 0.395 RESID 13 (L): -4.179 ----- 0.546 -0.130 -0.631 0.263 RESID 14 (S): -0.169 ----- 0.493 0.597 -2.174 -0.138 RESID 15 (Y): 2.356 ----- 0.638 -1.106 -1.574 0.169 RESID 16 (K): 2.193 ----- 0.594 -2.511 -3.860 0.806 RESID 17 (L): -1.695 ----- 0.909 0.687 -2.096 0.474 RESID 18 (S): 3.073 ----- 2.290 -0.791 -1.117 -0.161 RESID 19 (Q): 3.569 ----- -0.610 -0.487 -1.412 0.130 RESID 20 (K): 0.206 ----- -0.704 -3.120 -2.213 -0.468 RESID 21 (G): -2.062 ----- 0.559 -0.550 ----- 0.011 RESID 22 (Y): 0.711 ----- 1.374 -2.712 -2.017 0.506 RESID 23 (S): -2.245 ----- -0.510 -0.624 -1.102 0.068 RESID 24 (W): 0.758 ----- 0.436 0.746 0.497 0.263 RESID 25 (S): -3.131 ----- -0.357 -0.614 -0.995 0.895 RESID 26 (Q): 3.234 ----- 1.309 0.223 -2.116 -0.528 RESID 27 (F): -2.011 ----- 1.640 -4.364 0.257 -1.128 RESID 28 (S): 2.733 ----- 0.509 -1.110 -2.299 -0.393 RESID 29 (D): 0.146 ----- 0.228 -0.859 -1.476 -0.457 RESID 30 (V): -1.214 ----- 0.512 -2.459 2.080 -0.304 RESID 31 (E): 6.383 ----- 0.751 -1.302 -2.406 -0.227 RESID 32 (E): 6.186 ----- 0.738 -1.397 -1.497 0.144 RESID 33 (N): 4.685 ----- -0.273 -2.069 0.261 -0.225 RESID 34 (R): 5.652 ----- -0.470 -1.117 -0.934 0.000 RESID 35 (T): 0.303 ----- -0.536 -3.438 0.027 -0.072 RESID 36 (E): 6.190 ----- -0.471 -1.227 1.514 -0.227 RESID 37 (A): 2.556 ----- -1.422 -1.659 -2.124 0.017 RESID 39 (E): 5.284 ----- 1.328 -0.472 0.487 0.255 RESID 40 (G): 3.377 ----- 0.239 -0.910 ----- 0.195 RESID 41 (T): 3.338 ----- 0.849 -0.604 -1.607 0.210 RESID 42 (E): 3.056 ----- 0.250 -0.586 -2.865 0.528 RESID 43 (S): 0.357 ----- 1.029 -3.616 -1.319 -0.274 RESID 86 (V): -2.663 ----- 0.425 0.105 -1.538 -1.026 RESID 87 (K): -1.751 ----- -0.118 -1.219 -1.234 -0.584 RESID 88 (Q): -1.977 ----- -0.590 -0.284 -1.228 -0.040 RESID 89 (A): -2.629 ----- -0.158 -0.956 -1.263 -0.284 RESID 90 (L): 0.963 ----- 0.471 -0.271 0.210 0.062 RESID 91 (R): -0.161 ----- -0.417 0.050 -1.001 0.483 RESID 92 (E): -2.146 ----- 0.701 -1.266 -1.985 0.037 RESID 93 (A): 5.044 ----- 0.088 0.620 -0.659 0.622 RESID 94 (G): 0.813 ----- 0.672 -0.567 ----- 0.935 RESID 95 (D): 4.667 ----- -0.206 7.161 -4.103 0.409 RESID 96 (E): 2.563 ----- -0.033 0.479 -1.675 0.733 RESID 97 (F): -2.590 ----- -0.708 2.168 ----- 0.308 DATA CS_STAT_INFO N RMS: 2.920 ppm Count: 54 Average Difference: -0.923 +/- 2.796 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.847 ppm Count: 54 Average Difference: -0.193 +/- 0.833 ppm DATA CS_STAT_INFO CA RMS: 1.830 ppm Count: 54 Average Difference: 0.756 +/- 1.682 ppm DATA CS_STAT_INFO CB RMS: 1.680 ppm Count: 50 Average Difference: 1.142 +/- 1.245 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 54 Average Difference: -0.026 +/- 0.450 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.233 120.233 120.258 -0.025 RESID 1 (M): C 176.466 176.466 176.139 0.327 RESID 1 (M): CA 54.999 54.999 56.096 -1.097 RESID 1 (M): CB 31.334 31.334 33.284 -1.950 RESID 1 (M): H 8.288 8.288 8.302 -0.014 RESID 2 (S): N 117.150 117.150 112.260 4.890 RESID 2 (S): C 175.585 175.585 174.553 1.032 RESID 2 (S): CA 58.221 58.221 58.350 -0.129 RESID 2 (S): CB 62.221 62.221 62.406 -0.185 RESID 2 (S): H 8.191 8.191 8.462 -0.271 RESID 3 (Q): N 122.952 122.952 121.682 1.270 RESID 3 (Q): C 176.703 176.703 177.303 -0.600 RESID 3 (Q): CA 55.888 55.888 58.695 -2.807 RESID 3 (Q): CB 27.445 27.445 28.694 -1.249 RESID 3 (Q): H 8.334 8.334 8.581 -0.247 RESID 4 (S): N 117.024 117.024 113.224 3.800 RESID 4 (S): C 176.059 176.059 176.341 -0.282 RESID 4 (S): CA 59.443 59.443 60.062 -0.619 RESID 4 (S): CB 61.888 61.888 62.812 -0.924 RESID 4 (S): H 8.300 8.300 8.072 0.228 RESID 5 (N): N 122.025 122.025 120.622 1.403 RESID 5 (N): C 177.049 177.049 177.258 -0.209 RESID 5 (N): CA 55.110 55.110 56.236 -1.126 RESID 5 (N): CB 37.454 37.454 38.235 -0.781 RESID 5 (N): H 8.517 8.517 8.550 -0.033 RESID 6 (R): N 119.117 119.117 119.802 -0.685 RESID 6 (R): C 177.144 177.144 178.458 -1.314 RESID 6 (R): CA 57.366 57.366 59.492 -2.126 RESID 6 (R): CB 28.348 28.348 30.313 -1.965 RESID 6 (R): H 8.194 8.194 7.600 0.594 RESID 7 (E): N 117.987 117.987 119.686 -1.699 RESID 7 (E): C 179.178 179.178 178.427 0.751 RESID 7 (E): CA 58.332 58.332 59.006 -0.674 RESID 7 (E): CB 28.112 28.112 29.532 -1.420 RESID 7 (E): H 7.902 7.902 7.575 0.327 RESID 8 (L): N 120.359 120.359 122.431 -2.072 RESID 8 (L): C 178.161 178.161 178.179 -0.018 RESID 8 (L): CA 56.999 56.999 58.233 -1.234 RESID 8 (L): CB 40.222 40.222 42.278 -2.056 RESID 8 (L): H 7.690 7.690 7.848 -0.158 RESID 9 (V): N 117.926 117.926 118.754 -0.828 RESID 9 (V): C 176.839 176.839 177.772 -0.933 RESID 9 (V): CA 66.554 66.554 66.683 -0.129 RESID 9 (V): CB 31.001 31.001 31.943 -0.942 RESID 9 (V): H 7.512 7.512 8.007 -0.495 RESID 10 (V): N 117.730 117.730 119.726 -1.996 RESID 10 (V): C 178.364 178.364 177.713 0.651 RESID 10 (V): CA 65.999 65.999 66.532 -0.533 RESID 10 (V): CB 30.112 30.112 31.313 -1.201 RESID 10 (V): H 8.254 8.254 7.517 0.737 RESID 11 (D): N 121.346 121.346 121.168 0.178 RESID 11 (D): C 177.212 177.212 178.282 -1.070 RESID 11 (D): CA 57.999 57.999 57.105 0.894 RESID 11 (D): CB 42.111 42.111 40.684 1.427 RESID 11 (D): H 8.029 8.029 8.061 -0.032 RESID 12 (F): N 120.632 120.632 118.781 1.851 RESID 12 (F): C 177.890 177.890 178.217 -0.327 RESID 12 (F): CA 62.110 62.110 61.956 0.154 RESID 12 (F): CB 38.778 38.778 38.971 -0.193 RESID 12 (F): H 8.120 8.120 7.875 0.245 RESID 13 (L): N 117.068 117.068 120.722 -3.654 RESID 13 (L): C 179.280 179.280 179.022 0.258 RESID 13 (L): CA 57.555 57.555 57.949 -0.394 RESID 13 (L): CB 40.222 40.222 40.893 -0.671 RESID 13 (L): H 8.770 8.770 8.504 0.266 RESID 14 (S): N 114.398 114.398 115.621 -1.223 RESID 14 (S): C 176.941 176.941 177.135 -0.194 RESID 14 (S): CA 61.777 61.777 61.729 0.048 RESID 14 (S): CB 60.824 60.824 62.887 -2.063 RESID 14 (S): H 8.407 8.407 8.701 -0.294 RESID 15 (Y): N 125.435 125.435 123.028 2.407 RESID 15 (Y): C 177.991 177.991 177.515 0.476 RESID 15 (Y): CA 59.274 59.274 61.811 -2.537 RESID 15 (Y): CB 36.457 36.457 38.537 -2.080 RESID 15 (Y): H 8.129 8.129 7.877 0.252 RESID 16 (K): N 120.549 120.549 119.543 1.006 RESID 16 (K): C 180.127 180.127 179.104 1.023 RESID 16 (K): CA 56.221 56.221 59.276 -3.055 RESID 16 (K): CB 28.223 28.223 32.310 -4.087 RESID 16 (K): H 8.150 8.150 7.889 0.261 RESID 17 (L): N 118.843 118.843 118.879 -0.036 RESID 17 (L): C 179.653 179.653 178.308 1.345 RESID 17 (L): CA 57.777 57.777 57.005 0.772 RESID 17 (L): CB 39.667 39.667 42.111 -2.444 RESID 17 (L): H 8.581 8.581 8.175 0.406 RESID 18 (S): N 117.814 117.814 115.144 2.670 RESID 18 (S): C 178.297 178.297 176.178 2.119 RESID 18 (S): CA 60.492 60.492 60.838 -0.346 RESID 18 (S): CB 61.600 61.600 62.527 -0.927 RESID 18 (S): H 8.272 8.272 8.262 0.010 RESID 19 (Q): N 123.182 123.182 119.572 3.610 RESID 19 (Q): C 176.941 176.941 177.344 -0.403 RESID 19 (Q): CA 57.666 57.666 58.194 -0.528 RESID 19 (Q): CB 27.334 27.334 28.658 -1.324 RESID 19 (Q): H 7.562 7.562 7.780 -0.218 RESID 20 (K): N 116.732 116.732 116.108 0.624 RESID 20 (K): C 175.178 175.178 176.941 -1.763 RESID 20 (K): CA 52.999 52.999 56.243 -3.244 RESID 20 (K): CB 31.445 31.445 33.812 -2.367 RESID 20 (K): H 7.114 7.114 7.790 -0.676 RESID 21 (G): N 105.804 105.804 107.840 -2.036 RESID 21 (G): C 173.652 173.652 173.335 0.317 RESID 21 (G): CA 44.210 44.210 44.979 -0.769 RESID 21 (G): H 7.451 7.451 7.706 -0.255 RESID 22 (Y): N 120.097 120.097 119.544 0.553 RESID 22 (Y): C 174.737 174.737 173.690 1.047 RESID 22 (Y): CA 54.666 54.666 57.502 -2.836 RESID 22 (Y): CB 39.667 39.667 42.361 -2.694 RESID 22 (Y): H 7.769 7.769 7.689 0.080 RESID 23 (S): N 115.275 115.275 118.090 -2.815 RESID 23 (S): C 174.262 174.262 173.825 0.437 RESID 23 (S): CA 55.888 55.888 56.810 -0.922 RESID 23 (S): CB 63.888 63.888 64.904 -1.016 RESID 23 (S): H 8.483 8.483 8.479 0.004 RESID 24 (W): N 127.826 127.826 126.126 1.700 RESID 24 (W): C 176.669 176.669 176.400 0.269 RESID 24 (W): CA 59.385 59.385 57.651 1.734 RESID 24 (W): CB 29.479 29.479 30.417 -0.938 RESID 24 (W): H 8.928 8.928 8.809 0.119 RESID 25 (S): N 111.710 111.710 115.334 -3.624 RESID 25 (S): C 174.974 174.974 173.383 1.591 RESID 25 (S): CA 59.332 59.332 58.382 0.950 RESID 25 (S): CB 61.888 61.888 63.146 -1.258 RESID 25 (S): H 8.146 8.146 7.705 0.441 RESID 26 (Q): N 119.553 119.553 119.285 0.268 RESID 26 (Q): C 175.991 175.991 174.966 1.025 RESID 26 (Q): CA 56.332 56.332 56.502 -0.170 RESID 26 (Q): CB 27.112 27.112 27.571 -0.459 RESID 26 (Q): H 7.319 7.319 7.942 -0.623 RESID 27 (F): N 116.264 116.264 116.512 -0.248 RESID 27 (F): C 174.635 174.635 175.554 -0.919 RESID 27 (F): CA 55.555 55.555 58.730 -3.175 RESID 27 (F): CB 38.556 38.556 37.593 0.963 RESID 27 (F): H 7.109 7.109 8.682 -1.573 RESID 28 (S): N 114.011 114.011 114.470 -0.459 RESID 28 (S): C 173.313 173.313 173.778 -0.465 RESID 28 (S): CA 56.555 56.555 62.158 -5.604 RESID 28 (S): CB 62.665 62.665 62.982 -0.317 RESID 28 (S): H 7.058 7.058 8.030 -0.972 RESID 29 (D): N 123.008 123.008 119.009 3.999 RESID 29 (D): C 175.991 175.991 175.848 0.143 RESID 29 (D): CA 53.333 53.333 55.684 -2.351 RESID 29 (D): CB 39.889 39.889 39.675 0.214 RESID 29 (D): H 8.220 8.220 8.216 0.004 RESID 30 (V): N 119.570 119.570 114.901 4.669 RESID 30 (V): C 175.788 175.788 176.047 -0.259 RESID 30 (V): CA 61.332 61.332 63.165 -1.833 RESID 30 (V): CB 31.889 31.889 32.630 -0.741 RESID 30 (V): H 7.823 7.823 8.152 -0.329 RESID 31 (E): N 124.976 124.976 118.020 6.956 RESID 31 (E): C 176.229 176.229 177.277 -1.048 RESID 31 (E): CA 55.397 55.397 57.247 -1.850 RESID 31 (E): CB 28.704 28.704 28.611 0.093 RESID 31 (E): H 8.390 8.390 8.463 -0.073 RESID 32 (E): N 122.629 122.629 120.080 2.549 RESID 32 (E): C 175.788 175.788 178.445 -2.657 RESID 32 (E): CA 55.444 55.444 58.642 -3.198 RESID 32 (E): CB 29.001 29.001 29.887 -0.887 RESID 32 (E): H 8.307 8.307 8.316 -0.009 RESID 33 (N): N 119.996 119.996 116.735 3.261 RESID 33 (N): C 174.601 174.601 174.933 -0.332 RESID 33 (N): CA 52.555 52.555 53.280 -0.725 RESID 33 (N): CB 37.778 37.778 39.790 -2.012 RESID 33 (N): H 8.386 8.386 8.561 -0.175 RESID 34 (R): N 122.424 122.424 117.099 5.325 RESID 34 (R): C 176.195 176.195 175.972 0.223 RESID 34 (R): CA 55.332 55.332 57.260 -1.928 RESID 34 (R): CB 29.334 29.334 28.261 1.073 RESID 34 (R): H 8.211 8.211 8.571 -0.360 RESID 35 (T): N 116.319 116.319 109.381 6.938 RESID 35 (T): C 174.093 174.093 175.006 -0.913 RESID 35 (T): CA 60.999 60.999 64.249 -3.250 RESID 35 (T): CB 68.887 68.887 68.062 0.825 RESID 35 (T): H 8.143 8.143 8.370 -0.227 RESID 36 (E): N 123.405 123.405 122.278 1.127 RESID 36 (E): C 175.279 175.279 175.030 0.249 RESID 36 (E): CA 55.397 55.397 55.983 -0.586 RESID 36 (E): CB 28.815 28.815 30.737 -1.922 RESID 36 (E): H 8.270 8.270 8.095 0.175 RESID 37 (A): N 126.500 126.500 123.671 2.829 RESID 37 (A): C 175.279 175.279 176.824 -1.545 RESID 37 (A): CA 49.638 49.638 52.038 -2.400 RESID 37 (A): CB 17.074 17.074 18.449 -1.375 RESID 37 (A): H 8.170 8.170 7.384 0.786 RESID 39 (E): N 121.397 121.397 117.122 4.275 RESID 39 (E): C 176.771 176.771 175.215 1.556 RESID 39 (E): CA 55.999 55.999 56.404 -0.405 RESID 39 (E): CB 29.001 29.001 28.929 0.072 RESID 39 (E): H 8.480 8.480 8.231 0.249 RESID 40 (G): N 110.587 110.587 107.958 2.629 RESID 40 (G): C 174.330 174.330 174.335 -0.005 RESID 40 (G): CA 44.555 44.555 45.522 -0.967 RESID 40 (G): H 8.388 8.388 8.329 0.059 RESID 41 (T): N 113.357 113.357 113.268 0.089 RESID 41 (T): C 175.279 175.279 174.699 0.580 RESID 41 (T): CA 61.332 61.332 61.980 -0.648 RESID 41 (T): CB 68.887 68.887 70.277 -1.390 RESID 41 (T): H 8.072 8.072 7.731 0.341 RESID 42 (E): N 123.483 123.483 117.977 5.506 RESID 42 (E): C 177.076 177.076 176.227 0.849 RESID 42 (E): CA 56.505 56.505 57.686 -1.181 RESID 42 (E): CB 28.040 28.040 29.545 -1.505 RESID 42 (E): H 8.741 8.741 8.075 0.666 RESID 43 (S): N 115.380 115.380 116.331 -0.951 RESID 43 (S): C 175.483 175.483 175.248 0.235 RESID 43 (S): CA 57.999 57.999 59.925 -1.926 RESID 43 (S): CB 62.221 62.221 63.366 -1.145 RESID 43 (S): H 8.297 8.297 8.227 0.070 RESID 86 (V): N 118.964 118.964 121.426 -2.462 RESID 86 (V): C 176.466 176.466 176.460 0.006 RESID 86 (V): CA 64.999 64.999 65.370 -0.370 RESID 86 (V): CB 30.112 30.112 32.136 -2.024 RESID 86 (V): H 7.342 7.342 8.476 -1.134 RESID 87 (K): N 118.061 118.061 120.357 -2.296 RESID 87 (K): C 178.669 178.669 178.575 0.094 RESID 87 (K): CA 58.443 58.443 59.487 -1.044 RESID 87 (K): CB 30.778 30.778 32.089 -1.310 RESID 87 (K): H 7.312 7.312 8.044 -0.732 RESID 88 (Q): N 116.417 116.417 118.987 -2.570 RESID 88 (Q): C 177.212 177.212 177.420 -0.208 RESID 88 (Q): CA 57.888 57.888 58.818 -0.930 RESID 88 (Q): CB 26.890 26.890 28.328 -1.438 RESID 88 (Q): H 7.924 7.924 8.078 -0.154 RESID 89 (A): N 120.666 120.666 122.032 -1.366 RESID 89 (A): C 179.076 179.076 179.580 -0.504 RESID 89 (A): CA 53.999 53.999 54.652 -0.653 RESID 89 (A): CB 17.113 17.113 18.021 -0.908 RESID 89 (A): H 7.605 7.605 8.054 -0.449 RESID 90 (L): N 119.883 119.883 118.570 1.313 RESID 90 (L): C 179.178 179.178 178.934 0.244 RESID 90 (L): CA 57.332 57.332 57.428 -0.096 RESID 90 (L): CB 40.889 40.889 41.529 -0.640 RESID 90 (L): H 8.283 8.283 7.800 0.483 RESID 91 (R): N 118.692 118.692 119.635 -0.943 RESID 91 (R): C 178.432 178.432 178.698 -0.266 RESID 91 (R): CA 59.666 59.666 59.663 0.003 RESID 91 (R): CB 29.334 29.334 30.086 -0.752 RESID 91 (R): H 8.011 8.011 7.687 0.324 RESID 92 (E): N 116.799 116.799 118.713 -1.914 RESID 92 (E): C 179.788 179.788 178.905 0.883 RESID 92 (E): CA 58.110 58.110 58.815 -0.705 RESID 92 (E): CB 27.890 27.890 29.490 -1.600 RESID 92 (E): H 7.802 7.802 7.944 -0.142 RESID 93 (A): N 124.583 124.583 121.812 2.771 RESID 93 (A): C 180.161 180.161 180.291 -0.130 RESID 93 (A): CA 54.290 54.290 55.016 -0.726 RESID 93 (A): CB 18.071 18.071 18.383 -0.312 RESID 93 (A): H 8.795 8.795 8.130 0.665 RESID 94 (G): N 107.341 107.341 106.339 1.002 RESID 94 (G): C 175.673 175.673 175.444 0.229 RESID 94 (G): CA 46.333 46.333 47.255 -0.922 RESID 94 (G): H 8.949 8.949 8.086 0.863 RESID 95 (D): N 122.494 122.494 119.086 3.408 RESID 95 (D): C 175.822 175.822 176.282 -0.460 RESID 95 (D): CA 62.448 62.448 54.304 8.144 RESID 95 (D): CB 38.604 38.604 40.435 -1.831 RESID 95 (D): H 8.129 8.129 7.839 0.290 RESID 96 (E): N 123.198 123.198 120.609 2.589 RESID 96 (E): C 177.367 177.367 177.334 0.033 RESID 96 (E): CA 57.391 57.391 58.787 -1.396 RESID 96 (E): CB 27.929 27.929 30.366 -2.437 RESID 96 (E): H 8.691 8.691 8.015 0.676 RESID 97 (F): N 113.232 113.232 119.480 -6.248 RESID 97 (F): C 175.163 175.163 177.150 -1.987 RESID 97 (F): CA 61.888 61.888 60.242 1.646 RESID 97 (F): H 7.939 7.939 7.931 0.008 N HA C CA CB H RESID 2 (S): 4.890 ----- 1.032 -0.129 -0.185 -0.271 RESID 3 (Q): 1.270 ----- -0.600 -2.807 -1.249 -0.247 RESID 4 (S): 3.800 ----- -0.282 -0.619 -0.924 0.228 RESID 5 (N): 1.403 ----- -0.209 -1.126 -0.781 -0.033 RESID 6 (R): -0.685 ----- -1.314 -2.126 -1.965 0.594 RESID 7 (E): -1.699 ----- 0.751 -0.674 -1.420 0.327 RESID 8 (L): -2.072 ----- -0.018 -1.234 -2.056 -0.158 RESID 9 (V): -0.828 ----- -0.933 -0.129 -0.942 -0.495 RESID 10 (V): -1.996 ----- 0.651 -0.533 -1.201 0.737 RESID 11 (D): 0.178 ----- -1.070 0.894 1.427 -0.032 RESID 12 (F): 1.851 ----- -0.327 0.154 -0.193 0.245 RESID 13 (L): -3.654 ----- 0.258 -0.394 -0.671 0.266 RESID 14 (S): -1.223 ----- -0.194 0.048 -2.063 -0.294 RESID 15 (Y): 2.407 ----- 0.476 -2.537 -2.080 0.252 RESID 16 (K): 1.006 ----- 1.023 -3.055 -4.087 0.261 RESID 17 (L): -0.036 ----- 1.345 0.772 -2.444 0.406 RESID 18 (S): 2.670 ----- 2.119 -0.346 -0.927 0.010 RESID 19 (Q): 3.610 ----- -0.403 -0.528 -1.324 -0.218 RESID 20 (K): 0.624 ----- -1.763 -3.244 -2.367 -0.676 RESID 21 (G): -2.036 ----- 0.317 -0.769 ----- -0.255 RESID 22 (Y): 0.553 ----- 1.047 -2.836 -2.694 0.080 RESID 23 (S): -2.815 ----- 0.437 -0.922 -1.016 0.004 RESID 24 (W): 1.700 ----- 0.269 1.734 -0.938 0.119 RESID 25 (S): -3.624 ----- 1.591 0.950 -1.258 0.441 RESID 26 (Q): 0.268 ----- 1.025 -0.170 -0.459 -0.623 RESID 27 (F): -0.248 ----- -0.919 -3.175 0.963 -1.573 RESID 28 (S): -0.459 ----- -0.465 -5.604 -0.317 -0.972 RESID 29 (D): 3.999 ----- 0.143 -2.351 0.214 0.004 RESID 30 (V): 4.669 ----- -0.259 -1.833 -0.741 -0.329 RESID 31 (E): 6.956 ----- -1.048 -1.850 0.093 -0.073 RESID 32 (E): 2.549 ----- -2.657 -3.198 -0.887 -0.009 RESID 33 (N): 3.261 ----- -0.332 -0.725 -2.012 -0.175 RESID 34 (R): 5.325 ----- 0.223 -1.928 1.073 -0.360 RESID 35 (T): 6.938 ----- -0.913 -3.250 0.825 -0.227 RESID 36 (E): 1.127 ----- 0.249 -0.586 -1.922 0.175 RESID 37 (A): 2.829 ----- -1.545 -2.400 -1.375 0.786 RESID 39 (E): 4.275 ----- 1.556 -0.405 0.072 0.249 RESID 40 (G): 2.629 ----- -0.005 -0.967 ----- 0.059 RESID 41 (T): 0.089 ----- 0.580 -0.648 -1.390 0.341 RESID 42 (E): 5.506 ----- 0.849 -1.181 -1.505 0.666 RESID 43 (S): -0.951 ----- 0.235 -1.926 -1.145 0.070 RESID 86 (V): -2.462 ----- 0.006 -0.370 -2.024 -1.134 RESID 87 (K): -2.296 ----- 0.094 -1.044 -1.310 -0.732 RESID 88 (Q): -2.570 ----- -0.208 -0.930 -1.438 -0.154 RESID 89 (A): -1.366 ----- -0.504 -0.653 -0.908 -0.449 RESID 90 (L): 1.313 ----- 0.244 -0.096 -0.640 0.483 RESID 91 (R): -0.943 ----- -0.266 0.003 -0.752 0.324 RESID 92 (E): -1.914 ----- 0.883 -0.705 -1.600 -0.142 RESID 93 (A): 2.771 ----- -0.130 -0.726 -0.312 0.665 RESID 94 (G): 1.002 ----- 0.229 -0.922 ----- 0.863 RESID 95 (D): 3.408 ----- -0.460 8.144 -1.831 0.290 RESID 96 (E): 2.589 ----- 0.033 -1.396 -2.437 0.676 RESID 97 (F): -6.248 ----- -1.987 1.646 ----- 0.008 DATA CS_STAT_INFO N RMS: 2.938 ppm Count: 54 Average Difference: -0.876 +/- 2.831 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.905 ppm Count: 54 Average Difference: 0.015 +/- 0.913 ppm DATA CS_STAT_INFO CA RMS: 2.047 ppm Count: 54 Average Difference: 0.922 +/- 1.844 ppm DATA CS_STAT_INFO CB RMS: 1.505 ppm Count: 50 Average Difference: 1.101 +/- 1.036 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 54 Average Difference: 0.000 +/- 0.482 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.233 120.233 118.015 2.218 RESID 1 (M): C 176.466 176.466 176.317 0.149 RESID 1 (M): CA 54.999 54.999 56.380 -1.381 RESID 1 (M): CB 31.334 31.334 33.072 -1.738 RESID 1 (M): H 8.288 8.288 8.590 -0.302 RESID 2 (S): N 117.150 117.150 110.282 6.868 RESID 2 (S): C 175.585 175.585 175.410 0.175 RESID 2 (S): CA 58.221 58.221 59.456 -1.235 RESID 2 (S): CB 62.221 62.221 62.577 -0.356 RESID 2 (S): H 8.191 8.191 8.803 -0.612 RESID 3 (Q): N 122.952 122.952 120.664 2.288 RESID 3 (Q): C 176.703 176.703 177.760 -1.057 RESID 3 (Q): CA 55.888 55.888 58.998 -3.111 RESID 3 (Q): CB 27.445 27.445 28.852 -1.407 RESID 3 (Q): H 8.334 8.334 8.536 -0.202 RESID 4 (S): N 117.024 117.024 113.156 3.868 RESID 4 (S): C 176.059 176.059 176.174 -0.115 RESID 4 (S): CA 59.443 59.443 60.698 -1.255 RESID 4 (S): CB 61.888 61.888 62.593 -0.705 RESID 4 (S): H 8.300 8.300 8.381 -0.081 RESID 5 (N): N 122.025 122.025 120.828 1.197 RESID 5 (N): C 177.049 177.049 177.865 -0.816 RESID 5 (N): CA 55.110 55.110 56.625 -1.515 RESID 5 (N): CB 37.454 37.454 38.202 -0.748 RESID 5 (N): H 8.517 8.517 8.693 -0.176 RESID 6 (R): N 119.117 119.117 119.334 -0.217 RESID 6 (R): C 177.144 177.144 178.721 -1.577 RESID 6 (R): CA 57.366 57.366 59.971 -2.605 RESID 6 (R): CB 28.348 28.348 30.207 -1.859 RESID 6 (R): H 8.194 8.194 7.628 0.566 RESID 7 (E): N 117.987 117.987 119.903 -1.916 RESID 7 (E): C 179.178 179.178 178.791 0.387 RESID 7 (E): CA 58.332 58.332 59.128 -0.796 RESID 7 (E): CB 28.112 28.112 29.568 -1.456 RESID 7 (E): H 7.902 7.902 7.628 0.274 RESID 8 (L): N 120.359 120.359 122.617 -2.258 RESID 8 (L): C 178.161 178.161 178.236 -0.075 RESID 8 (L): CA 56.999 56.999 58.584 -1.585 RESID 8 (L): CB 40.222 40.222 42.355 -2.133 RESID 8 (L): H 7.690 7.690 8.448 -0.758 RESID 9 (V): N 117.926 117.926 118.496 -0.570 RESID 9 (V): C 176.839 176.839 177.317 -0.478 RESID 9 (V): CA 66.554 66.554 66.003 0.551 RESID 9 (V): CB 31.001 31.001 31.932 -0.931 RESID 9 (V): H 7.512 7.512 8.285 -0.773 RESID 10 (V): N 117.730 117.730 119.751 -2.021 RESID 10 (V): C 178.364 178.364 178.031 0.333 RESID 10 (V): CA 65.999 65.999 66.435 -0.436 RESID 10 (V): CB 30.112 30.112 30.869 -0.757 RESID 10 (V): H 8.254 8.254 7.583 0.671 RESID 11 (D): N 121.346 121.346 121.273 0.073 RESID 11 (D): C 177.212 177.212 179.323 -2.111 RESID 11 (D): CA 57.999 57.999 57.759 0.240 RESID 11 (D): CB 42.111 42.111 40.839 1.272 RESID 11 (D): H 8.029 8.029 8.261 -0.232 RESID 12 (F): N 120.632 120.632 120.440 0.192 RESID 12 (F): C 177.890 177.890 178.067 -0.177 RESID 12 (F): CA 62.110 62.110 62.263 -0.153 RESID 12 (F): CB 38.778 38.778 39.275 -0.497 RESID 12 (F): H 8.120 8.120 8.428 -0.308 RESID 13 (L): N 117.068 117.068 119.825 -2.757 RESID 13 (L): C 179.280 179.280 179.264 0.016 RESID 13 (L): CA 57.555 57.555 58.173 -0.618 RESID 13 (L): CB 40.222 40.222 41.802 -1.580 RESID 13 (L): H 8.770 8.770 8.835 -0.065 RESID 14 (S): N 114.398 114.398 115.162 -0.764 RESID 14 (S): C 176.941 176.941 176.733 0.208 RESID 14 (S): CA 61.777 61.777 61.624 0.153 RESID 14 (S): CB 60.824 60.824 62.876 -2.052 RESID 14 (S): H 8.407 8.407 8.698 -0.291 RESID 15 (Y): N 125.435 125.435 124.985 0.450 RESID 15 (Y): C 177.991 177.991 177.992 -0.001 RESID 15 (Y): CA 59.274 59.274 61.971 -2.696 RESID 15 (Y): CB 36.457 36.457 38.512 -2.055 RESID 15 (Y): H 8.129 8.129 8.161 -0.032 RESID 16 (K): N 120.549 120.549 118.749 1.800 RESID 16 (K): C 180.127 180.127 179.528 0.599 RESID 16 (K): CA 56.221 56.221 58.692 -2.471 RESID 16 (K): CB 28.223 28.223 32.250 -4.027 RESID 16 (K): H 8.150 8.150 7.907 0.243 RESID 17 (L): N 118.843 118.843 119.873 -1.030 RESID 17 (L): C 179.653 179.653 179.086 0.567 RESID 17 (L): CA 57.777 57.777 57.392 0.386 RESID 17 (L): CB 39.667 39.667 42.287 -2.620 RESID 17 (L): H 8.581 8.581 8.086 0.495 RESID 18 (S): N 117.814 117.814 115.323 2.491 RESID 18 (S): C 178.297 178.297 176.056 2.241 RESID 18 (S): CA 60.492 60.492 60.763 -0.271 RESID 18 (S): CB 61.600 61.600 62.970 -1.370 RESID 18 (S): H 8.272 8.272 8.305 -0.033 RESID 19 (Q): N 123.182 123.182 119.087 4.095 RESID 19 (Q): C 176.941 176.941 177.613 -0.672 RESID 19 (Q): CA 57.666 57.666 58.337 -0.671 RESID 19 (Q): CB 27.334 27.334 28.814 -1.480 RESID 19 (Q): H 7.562 7.562 7.861 -0.299 RESID 20 (K): N 116.732 116.732 117.743 -1.011 RESID 20 (K): C 175.178 175.178 177.154 -1.976 RESID 20 (K): CA 52.999 52.999 56.470 -3.471 RESID 20 (K): CB 31.445 31.445 33.907 -2.462 RESID 20 (K): H 7.114 7.114 7.757 -0.643 RESID 21 (G): N 105.804 105.804 106.199 -0.395 RESID 21 (G): C 173.652 173.652 173.557 0.095 RESID 21 (G): CA 44.210 44.210 44.955 -0.745 RESID 21 (G): H 7.451 7.451 7.743 -0.292 RESID 22 (Y): N 120.097 120.097 120.433 -0.336 RESID 22 (Y): C 174.737 174.737 173.037 1.700 RESID 22 (Y): CA 54.666 54.666 57.315 -2.649 RESID 22 (Y): CB 39.667 39.667 40.192 -0.525 RESID 22 (Y): H 7.769 7.769 7.685 0.084 RESID 23 (S): N 115.275 115.275 118.557 -3.282 RESID 23 (S): C 174.262 174.262 174.542 -0.280 RESID 23 (S): CA 55.888 55.888 56.512 -0.624 RESID 23 (S): CB 63.888 63.888 65.795 -1.907 RESID 23 (S): H 8.483 8.483 8.150 0.333 RESID 24 (W): N 127.826 127.826 124.376 3.450 RESID 24 (W): C 176.669 176.669 177.861 -1.192 RESID 24 (W): CA 59.385 59.385 61.146 -1.761 RESID 24 (W): CB 29.479 29.479 29.758 -0.279 RESID 24 (W): H 8.928 8.928 9.163 -0.235 RESID 25 (S): N 111.710 111.710 112.210 -0.500 RESID 25 (S): C 174.974 174.974 176.560 -1.586 RESID 25 (S): CA 59.332 59.332 60.690 -1.358 RESID 25 (S): CB 61.888 61.888 62.613 -0.725 RESID 25 (S): H 8.146 8.146 8.621 -0.475 RESID 26 (Q): N 119.553 119.553 120.398 -0.845 RESID 26 (Q): C 175.991 175.991 177.325 -1.334 RESID 26 (Q): CA 56.332 56.332 58.454 -2.122 RESID 26 (Q): CB 27.112 27.112 29.046 -1.934 RESID 26 (Q): H 7.319 7.319 7.438 -0.119 RESID 27 (F): N 116.264 116.264 117.037 -0.773 RESID 27 (F): C 174.635 174.635 175.184 -0.549 RESID 27 (F): CA 55.555 55.555 58.478 -2.923 RESID 27 (F): CB 38.556 38.556 39.686 -1.130 RESID 27 (F): H 7.109 7.109 8.426 -1.317 RESID 28 (S): N 114.011 114.011 114.465 -0.454 RESID 28 (S): C 173.313 173.313 173.433 -0.120 RESID 28 (S): CA 56.555 56.555 58.098 -1.543 RESID 28 (S): CB 62.665 62.665 64.868 -2.203 RESID 28 (S): H 7.058 7.058 7.552 -0.494 RESID 29 (D): N 123.008 123.008 122.149 0.859 RESID 29 (D): C 175.991 175.991 176.736 -0.745 RESID 29 (D): CA 53.333 53.333 55.075 -1.742 RESID 29 (D): CB 39.889 39.889 39.705 0.184 RESID 29 (D): H 8.220 8.220 7.903 0.317 RESID 30 (V): N 119.570 119.570 120.205 -0.635 RESID 30 (V): C 175.788 175.788 176.549 -0.761 RESID 30 (V): CA 61.332 61.332 65.031 -3.699 RESID 30 (V): CB 31.889 31.889 32.241 -0.352 RESID 30 (V): H 7.823 7.823 8.405 -0.582 RESID 31 (E): N 124.976 124.976 118.681 6.295 RESID 31 (E): C 176.229 176.229 176.009 0.220 RESID 31 (E): CA 55.397 55.397 57.093 -1.696 RESID 31 (E): CB 28.704 28.704 30.861 -2.157 RESID 31 (E): H 8.390 8.390 8.260 0.130 RESID 32 (E): N 122.629 122.629 116.866 5.763 RESID 32 (E): C 175.788 175.788 175.337 0.451 RESID 32 (E): CA 55.444 55.444 55.601 -0.157 RESID 32 (E): CB 29.001 29.001 30.051 -1.050 RESID 32 (E): H 8.307 8.307 8.398 -0.091 RESID 33 (N): N 119.996 119.996 116.759 3.237 RESID 33 (N): C 174.601 174.601 174.305 0.296 RESID 33 (N): CA 52.555 52.555 54.495 -1.940 RESID 33 (N): CB 37.778 37.778 37.873 -0.095 RESID 33 (N): H 8.386 8.386 8.141 0.245 RESID 34 (R): N 122.424 122.424 114.441 7.983 RESID 34 (R): C 176.195 176.195 174.525 1.670 RESID 34 (R): CA 55.332 55.332 56.433 -1.101 RESID 34 (R): CB 29.334 29.334 31.175 -1.841 RESID 34 (R): H 8.211 8.211 8.429 -0.218 RESID 35 (T): N 116.319 116.319 109.608 6.711 RESID 35 (T): C 174.093 174.093 173.415 0.678 RESID 35 (T): CA 60.999 60.999 61.618 -0.619 RESID 35 (T): CB 68.887 68.887 69.177 -0.289 RESID 35 (T): H 8.143 8.143 7.856 0.287 RESID 36 (E): N 123.405 123.405 120.826 2.579 RESID 36 (E): C 175.279 175.279 175.198 0.081 RESID 36 (E): CA 55.397 55.397 56.725 -1.328 RESID 36 (E): CB 28.815 28.815 28.785 0.030 RESID 36 (E): H 8.270 8.270 8.532 -0.262 RESID 37 (A): N 126.500 126.500 121.284 5.216 RESID 37 (A): C 175.279 175.279 177.538 -2.259 RESID 37 (A): CA 49.638 49.638 51.638 -2.000 RESID 37 (A): CB 17.074 17.074 18.916 -1.842 RESID 37 (A): H 8.170 8.170 8.129 0.041 RESID 39 (E): N 121.397 121.397 118.061 3.336 RESID 39 (E): C 176.771 176.771 176.724 0.047 RESID 39 (E): CA 55.999 55.999 56.566 -0.567 RESID 39 (E): CB 29.001 29.001 31.390 -2.389 RESID 39 (E): H 8.480 8.480 8.550 -0.070 RESID 40 (G): N 110.587 110.587 106.959 3.628 RESID 40 (G): C 174.330 174.330 174.911 -0.581 RESID 40 (G): CA 44.555 44.555 44.986 -0.431 RESID 40 (G): H 8.388 8.388 8.461 -0.073 RESID 41 (T): N 113.357 113.357 113.492 -0.135 RESID 41 (T): C 175.279 175.279 174.277 1.002 RESID 41 (T): CA 61.332 61.332 61.970 -0.638 RESID 41 (T): CB 68.887 68.887 68.271 0.616 RESID 41 (T): H 8.072 8.072 8.098 -0.026 RESID 42 (E): N 123.483 123.483 118.043 5.440 RESID 42 (E): C 177.076 177.076 176.608 0.468 RESID 42 (E): CA 56.505 56.505 57.104 -0.599 RESID 42 (E): CB 28.040 28.040 30.622 -2.582 RESID 42 (E): H 8.741 8.741 8.069 0.672 RESID 43 (S): N 115.380 115.380 115.896 -0.516 RESID 43 (S): C 175.483 175.483 175.330 0.153 RESID 43 (S): CA 57.999 57.999 60.520 -2.521 RESID 43 (S): CB 62.221 62.221 63.529 -1.308 RESID 43 (S): H 8.297 8.297 8.239 0.058 RESID 86 (V): N 118.964 118.964 121.359 -2.395 RESID 86 (V): C 176.466 176.466 176.707 -0.241 RESID 86 (V): CA 64.999 64.999 65.545 -0.546 RESID 86 (V): CB 30.112 30.112 32.150 -2.038 RESID 86 (V): H 7.342 7.342 8.134 -0.792 RESID 87 (K): N 118.061 118.061 118.775 -0.714 RESID 87 (K): C 178.669 178.669 179.338 -0.669 RESID 87 (K): CA 58.443 58.443 59.863 -1.420 RESID 87 (K): CB 30.778 30.778 32.143 -1.365 RESID 87 (K): H 7.312 7.312 7.799 -0.487 RESID 88 (Q): N 116.417 116.417 118.207 -1.790 RESID 88 (Q): C 177.212 177.212 178.176 -0.964 RESID 88 (Q): CA 57.888 57.888 58.298 -0.410 RESID 88 (Q): CB 26.890 26.890 28.540 -1.650 RESID 88 (Q): H 7.924 7.924 7.905 0.019 RESID 89 (A): N 120.666 120.666 123.300 -2.634 RESID 89 (A): C 179.076 179.076 179.348 -0.272 RESID 89 (A): CA 53.999 53.999 55.014 -1.015 RESID 89 (A): CB 17.113 17.113 17.912 -0.799 RESID 89 (A): H 7.605 7.605 8.420 -0.815 RESID 90 (L): N 119.883 119.883 118.212 1.671 RESID 90 (L): C 179.178 179.178 178.174 1.004 RESID 90 (L): CA 57.332 57.332 57.648 -0.316 RESID 90 (L): CB 40.889 40.889 41.363 -0.474 RESID 90 (L): H 8.283 8.283 7.517 0.766 RESID 91 (R): N 118.692 118.692 117.882 0.810 RESID 91 (R): C 178.432 178.432 178.650 -0.218 RESID 91 (R): CA 59.666 59.666 58.925 0.741 RESID 91 (R): CB 29.334 29.334 29.981 -0.647 RESID 91 (R): H 8.011 8.011 7.451 0.560 RESID 92 (E): N 116.799 116.799 120.356 -3.557 RESID 92 (E): C 179.788 179.788 178.616 1.172 RESID 92 (E): CA 58.110 58.110 59.380 -1.270 RESID 92 (E): CB 27.890 27.890 29.387 -1.497 RESID 92 (E): H 7.802 7.802 8.070 -0.268 RESID 93 (A): N 124.583 124.583 119.693 4.890 RESID 93 (A): C 180.161 180.161 180.062 0.099 RESID 93 (A): CA 54.290 54.290 53.922 0.368 RESID 93 (A): CB 18.071 18.071 18.515 -0.444 RESID 93 (A): H 8.795 8.795 8.117 0.678 RESID 94 (G): N 107.341 107.341 106.859 0.482 RESID 94 (G): C 175.673 175.673 175.516 0.157 RESID 94 (G): CA 46.333 46.333 47.353 -1.020 RESID 94 (G): H 8.949 8.949 8.170 0.779 RESID 95 (D): N 122.494 122.494 119.438 3.056 RESID 95 (D): C 175.822 175.822 177.206 -1.384 RESID 95 (D): CA 62.448 62.448 54.584 7.864 RESID 95 (D): CB 38.604 38.604 42.225 -3.621 RESID 95 (D): H 8.129 8.129 7.843 0.286 RESID 96 (E): N 123.198 123.198 120.604 2.594 RESID 96 (E): C 177.367 177.367 178.075 -0.708 RESID 96 (E): CA 57.391 57.391 57.884 -0.493 RESID 96 (E): CB 27.929 27.929 29.804 -1.875 RESID 96 (E): H 8.691 8.691 7.705 0.986 RESID 97 (F): N 113.232 113.232 116.704 -3.472 RESID 97 (F): C 175.163 175.163 176.495 -1.332 RESID 97 (F): CA 61.888 61.888 59.920 1.968 RESID 97 (F): H 7.939 7.939 8.443 -0.504 N HA C CA CB H RESID 2 (S): 6.868 ----- 0.175 -1.235 -0.356 -0.612 RESID 3 (Q): 2.288 ----- -1.057 -3.111 -1.407 -0.202 RESID 4 (S): 3.868 ----- -0.115 -1.255 -0.705 -0.081 RESID 5 (N): 1.197 ----- -0.816 -1.515 -0.748 -0.176 RESID 6 (R): -0.217 ----- -1.577 -2.605 -1.859 0.566 RESID 7 (E): -1.916 ----- 0.387 -0.796 -1.456 0.274 RESID 8 (L): -2.258 ----- -0.075 -1.585 -2.133 -0.758 RESID 9 (V): -0.570 ----- -0.478 0.551 -0.931 -0.773 RESID 10 (V): -2.021 ----- 0.333 -0.436 -0.757 0.671 RESID 11 (D): 0.073 ----- -2.111 0.240 1.272 -0.232 RESID 12 (F): 0.192 ----- -0.177 -0.153 -0.497 -0.308 RESID 13 (L): -2.757 ----- 0.016 -0.618 -1.580 -0.065 RESID 14 (S): -0.764 ----- 0.208 0.153 -2.052 -0.291 RESID 15 (Y): 0.450 ----- -0.001 -2.696 -2.055 -0.032 RESID 16 (K): 1.800 ----- 0.599 -2.471 -4.027 0.243 RESID 17 (L): -1.030 ----- 0.567 0.386 -2.620 0.495 RESID 18 (S): 2.491 ----- 2.241 -0.271 -1.370 -0.033 RESID 19 (Q): 4.095 ----- -0.672 -0.671 -1.480 -0.299 RESID 20 (K): -1.011 ----- -1.976 -3.471 -2.462 -0.643 RESID 21 (G): -0.395 ----- 0.095 -0.745 ----- -0.292 RESID 22 (Y): -0.336 ----- 1.700 -2.649 -0.525 0.084 RESID 23 (S): -3.282 ----- -0.280 -0.624 -1.907 0.333 RESID 24 (W): 3.450 ----- -1.192 -1.761 -0.279 -0.235 RESID 25 (S): -0.500 ----- -1.586 -1.358 -0.725 -0.475 RESID 26 (Q): -0.845 ----- -1.334 -2.122 -1.934 -0.119 RESID 27 (F): -0.773 ----- -0.549 -2.923 -1.130 -1.317 RESID 28 (S): -0.454 ----- -0.120 -1.543 -2.203 -0.494 RESID 29 (D): 0.859 ----- -0.745 -1.742 0.184 0.317 RESID 30 (V): -0.635 ----- -0.761 -3.699 -0.352 -0.582 RESID 31 (E): 6.295 ----- 0.220 -1.696 -2.157 0.130 RESID 32 (E): 5.763 ----- 0.451 -0.157 -1.050 -0.091 RESID 33 (N): 3.237 ----- 0.296 -1.940 -0.095 0.245 RESID 34 (R): 7.983 ----- 1.670 -1.101 -1.841 -0.218 RESID 35 (T): 6.711 ----- 0.678 -0.619 -0.289 0.287 RESID 36 (E): 2.579 ----- 0.081 -1.328 0.030 -0.262 RESID 37 (A): 5.216 ----- -2.259 -2.000 -1.842 0.041 RESID 39 (E): 3.336 ----- 0.047 -0.567 -2.389 -0.070 RESID 40 (G): 3.628 ----- -0.581 -0.431 ----- -0.073 RESID 41 (T): -0.135 ----- 1.002 -0.638 0.616 -0.026 RESID 42 (E): 5.440 ----- 0.468 -0.599 -2.582 0.672 RESID 43 (S): -0.516 ----- 0.153 -2.521 -1.308 0.058 RESID 86 (V): -2.395 ----- -0.241 -0.546 -2.038 -0.792 RESID 87 (K): -0.714 ----- -0.669 -1.420 -1.365 -0.487 RESID 88 (Q): -1.790 ----- -0.964 -0.410 -1.650 0.019 RESID 89 (A): -2.634 ----- -0.272 -1.015 -0.799 -0.815 RESID 90 (L): 1.671 ----- 1.004 -0.316 -0.474 0.766 RESID 91 (R): 0.810 ----- -0.218 0.741 -0.647 0.560 RESID 92 (E): -3.557 ----- 1.172 -1.270 -1.497 -0.268 RESID 93 (A): 4.890 ----- 0.099 0.368 -0.444 0.678 RESID 94 (G): 0.482 ----- 0.157 -1.020 ----- 0.779 RESID 95 (D): 3.056 ----- -1.384 7.864 -3.621 0.286 RESID 96 (E): 2.594 ----- -0.708 -0.493 -1.875 0.986 RESID 97 (F): -3.472 ----- -1.332 1.968 ----- -0.504 DATA CS_STAT_INFO N RMS: 3.086 ppm Count: 54 Average Difference: -1.085 +/- 2.917 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.943 ppm Count: 54 Average Difference: 0.190 +/- 0.932 ppm DATA CS_STAT_INFO CA RMS: 1.893 ppm Count: 54 Average Difference: 0.949 +/- 1.654 ppm DATA CS_STAT_INFO CB RMS: 1.640 ppm Count: 50 Average Difference: 1.303 +/- 1.006 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 54 Average Difference: 0.064 +/- 0.474 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.233 120.233 121.269 -1.036 RESID 1 (M): C 176.466 176.466 174.920 1.546 RESID 1 (M): CA 54.999 54.999 55.832 -0.833 RESID 1 (M): CB 31.334 31.334 36.060 -4.726 RESID 1 (M): H 8.288 8.288 8.933 -0.645 RESID 2 (S): N 117.150 117.150 119.705 -2.555 RESID 2 (S): C 175.585 175.585 174.831 0.754 RESID 2 (S): CA 58.221 58.221 57.855 0.366 RESID 2 (S): CB 62.221 62.221 63.415 -1.194 RESID 2 (S): H 8.191 8.191 8.619 -0.428 RESID 3 (Q): N 122.952 122.952 122.071 0.881 RESID 3 (Q): C 176.703 176.703 177.927 -1.224 RESID 3 (Q): CA 55.888 55.888 59.666 -3.779 RESID 3 (Q): CB 27.445 27.445 28.964 -1.519 RESID 3 (Q): H 8.334 8.334 8.210 0.123 RESID 4 (S): N 117.024 117.024 113.739 3.285 RESID 4 (S): C 176.059 176.059 175.912 0.147 RESID 4 (S): CA 59.443 59.443 60.589 -1.146 RESID 4 (S): CB 61.888 61.888 62.595 -0.707 RESID 4 (S): H 8.300 8.300 8.743 -0.443 RESID 5 (N): N 122.025 122.025 120.859 1.166 RESID 5 (N): C 177.049 177.049 177.326 -0.277 RESID 5 (N): CA 55.110 55.110 56.519 -1.409 RESID 5 (N): CB 37.454 37.454 38.225 -0.771 RESID 5 (N): H 8.517 8.517 8.385 0.132 RESID 6 (R): N 119.117 119.117 120.378 -1.261 RESID 6 (R): C 177.144 177.144 178.559 -1.415 RESID 6 (R): CA 57.366 57.366 60.042 -2.676 RESID 6 (R): CB 28.348 28.348 30.334 -1.986 RESID 6 (R): H 8.194 8.194 7.779 0.415 RESID 7 (E): N 117.987 117.987 118.689 -0.702 RESID 7 (E): C 179.178 179.178 178.966 0.212 RESID 7 (E): CA 58.332 58.332 58.381 -0.049 RESID 7 (E): CB 28.112 28.112 29.038 -0.926 RESID 7 (E): H 7.902 7.902 7.835 0.067 RESID 8 (L): N 120.359 120.359 122.030 -1.671 RESID 8 (L): C 178.161 178.161 178.643 -0.482 RESID 8 (L): CA 56.999 56.999 58.648 -1.649 RESID 8 (L): CB 40.222 40.222 42.158 -1.936 RESID 8 (L): H 7.690 7.690 8.538 -0.848 RESID 9 (V): N 117.926 117.926 118.217 -0.291 RESID 9 (V): C 176.839 176.839 178.375 -1.536 RESID 9 (V): CA 66.554 66.554 66.091 0.463 RESID 9 (V): CB 31.001 31.001 30.658 0.343 RESID 9 (V): H 7.512 7.512 8.231 -0.719 RESID 10 (V): N 117.730 117.730 121.788 -4.058 RESID 10 (V): C 178.364 178.364 178.022 0.342 RESID 10 (V): CA 65.999 65.999 67.809 -1.810 RESID 10 (V): CB 30.112 30.112 31.195 -1.083 RESID 10 (V): H 8.254 8.254 8.024 0.230 RESID 11 (D): N 121.346 121.346 120.158 1.188 RESID 11 (D): C 177.212 177.212 178.534 -1.322 RESID 11 (D): CA 57.999 57.999 57.233 0.765 RESID 11 (D): CB 42.111 42.111 40.838 1.273 RESID 11 (D): H 8.029 8.029 8.110 -0.081 RESID 12 (F): N 120.632 120.632 119.009 1.623 RESID 12 (F): C 177.890 177.890 178.050 -0.160 RESID 12 (F): CA 62.110 62.110 61.925 0.185 RESID 12 (F): CB 38.778 38.778 38.819 -0.041 RESID 12 (F): H 8.120 8.120 7.856 0.264 RESID 13 (L): N 117.068 117.068 119.931 -2.863 RESID 13 (L): C 179.280 179.280 179.135 0.145 RESID 13 (L): CA 57.555 57.555 58.269 -0.714 RESID 13 (L): CB 40.222 40.222 40.977 -0.755 RESID 13 (L): H 8.770 8.770 8.905 -0.135 RESID 14 (S): N 114.398 114.398 116.272 -1.874 RESID 14 (S): C 176.941 176.941 177.448 -0.507 RESID 14 (S): CA 61.777 61.777 61.917 -0.140 RESID 14 (S): CB 60.824 60.824 63.014 -2.190 RESID 14 (S): H 8.407 8.407 8.596 -0.189 RESID 15 (Y): N 125.435 125.435 122.990 2.445 RESID 15 (Y): C 177.991 177.991 178.212 -0.221 RESID 15 (Y): CA 59.274 59.274 62.283 -3.009 RESID 15 (Y): CB 36.457 36.457 38.356 -1.899 RESID 15 (Y): H 8.129 8.129 8.842 -0.713 RESID 16 (K): N 120.549 120.549 119.822 0.727 RESID 16 (K): C 180.127 180.127 179.513 0.614 RESID 16 (K): CA 56.221 56.221 58.523 -2.302 RESID 16 (K): CB 28.223 28.223 32.303 -4.080 RESID 16 (K): H 8.150 8.150 7.912 0.238 RESID 17 (L): N 118.843 118.843 120.313 -1.470 RESID 17 (L): C 179.653 179.653 178.068 1.585 RESID 17 (L): CA 57.777 57.777 57.679 0.098 RESID 17 (L): CB 39.667 39.667 41.894 -2.227 RESID 17 (L): H 8.581 8.581 8.774 -0.193 RESID 18 (S): N 117.814 117.814 115.161 2.653 RESID 18 (S): C 178.297 178.297 176.627 1.670 RESID 18 (S): CA 60.492 60.492 61.718 -1.226 RESID 18 (S): CB 61.600 61.600 62.418 -0.818 RESID 18 (S): H 8.272 8.272 8.202 0.070 RESID 19 (Q): N 123.182 123.182 119.580 3.602 RESID 19 (Q): C 176.941 176.941 177.824 -0.883 RESID 19 (Q): CA 57.666 57.666 58.246 -0.580 RESID 19 (Q): CB 27.334 27.334 28.799 -1.465 RESID 19 (Q): H 7.562 7.562 7.602 -0.040 RESID 20 (K): N 116.732 116.732 118.833 -2.101 RESID 20 (K): C 175.178 175.178 177.205 -2.027 RESID 20 (K): CA 52.999 52.999 56.629 -3.630 RESID 20 (K): CB 31.445 31.445 33.744 -2.299 RESID 20 (K): H 7.114 7.114 7.793 -0.679 RESID 21 (G): N 105.804 105.804 105.729 0.075 RESID 21 (G): C 173.652 173.652 173.654 -0.002 RESID 21 (G): CA 44.210 44.210 44.930 -0.720 RESID 21 (G): H 7.451 7.451 7.838 -0.387 RESID 22 (Y): N 120.097 120.097 120.193 -0.096 RESID 22 (Y): C 174.737 174.737 173.291 1.446 RESID 22 (Y): CA 54.666 54.666 57.881 -3.215 RESID 22 (Y): CB 39.667 39.667 40.814 -1.147 RESID 22 (Y): H 7.769 7.769 7.889 -0.120 RESID 23 (S): N 115.275 115.275 121.010 -5.735 RESID 23 (S): C 174.262 174.262 174.492 -0.230 RESID 23 (S): CA 55.888 55.888 56.377 -0.489 RESID 23 (S): CB 63.888 63.888 65.223 -1.335 RESID 23 (S): H 8.483 8.483 7.945 0.538 RESID 24 (W): N 127.826 127.826 127.498 0.328 RESID 24 (W): C 176.669 176.669 175.824 0.845 RESID 24 (W): CA 59.385 59.385 58.964 0.421 RESID 24 (W): CB 29.479 29.479 29.766 -0.287 RESID 24 (W): H 8.928 8.928 9.123 -0.195 RESID 25 (S): N 111.710 111.710 112.994 -1.284 RESID 25 (S): C 174.974 174.974 173.472 1.502 RESID 25 (S): CA 59.332 59.332 58.299 1.033 RESID 25 (S): CB 61.888 61.888 64.279 -2.391 RESID 25 (S): H 8.146 8.146 7.562 0.584 RESID 26 (Q): N 119.553 119.553 117.377 2.176 RESID 26 (Q): C 175.991 175.991 174.549 1.442 RESID 26 (Q): CA 56.332 56.332 56.369 -0.037 RESID 26 (Q): CB 27.112 27.112 25.619 1.493 RESID 26 (Q): H 7.319 7.319 7.565 -0.246 RESID 27 (F): N 116.264 116.264 117.489 -1.225 RESID 27 (F): C 174.635 174.635 174.476 0.159 RESID 27 (F): CA 55.555 55.555 58.934 -3.378 RESID 27 (F): CB 38.556 38.556 38.042 0.514 RESID 27 (F): H 7.109 7.109 7.962 -0.853 RESID 28 (S): N 114.011 114.011 112.824 1.187 RESID 28 (S): C 173.313 173.313 174.739 -1.426 RESID 28 (S): CA 56.555 56.555 58.723 -2.168 RESID 28 (S): CB 62.665 62.665 63.072 -0.407 RESID 28 (S): H 7.058 7.058 7.900 -0.842 RESID 29 (D): N 123.008 123.008 124.082 -1.074 RESID 29 (D): C 175.991 175.991 177.078 -1.087 RESID 29 (D): CA 53.333 53.333 57.337 -4.004 RESID 29 (D): CB 39.889 39.889 41.297 -1.408 RESID 29 (D): H 8.220 8.220 8.543 -0.323 RESID 30 (V): N 119.570 119.570 112.554 7.016 RESID 30 (V): C 175.788 175.788 174.065 1.723 RESID 30 (V): CA 61.332 61.332 64.347 -3.015 RESID 30 (V): CB 31.889 31.889 32.956 -1.067 RESID 30 (V): H 7.823 7.823 7.647 0.176 RESID 31 (E): N 124.976 124.976 115.575 9.401 RESID 31 (E): C 176.229 176.229 176.504 -0.275 RESID 31 (E): CA 55.397 55.397 57.092 -1.695 RESID 31 (E): CB 28.704 28.704 29.402 -0.698 RESID 31 (E): H 8.390 8.390 8.207 0.183 RESID 32 (E): N 122.629 122.629 118.003 4.626 RESID 32 (E): C 175.788 175.788 176.752 -0.964 RESID 32 (E): CA 55.444 55.444 56.604 -1.160 RESID 32 (E): CB 29.001 29.001 31.655 -2.654 RESID 32 (E): H 8.307 8.307 8.163 0.144 RESID 33 (N): N 119.996 119.996 117.525 2.471 RESID 33 (N): C 174.601 174.601 175.332 -0.731 RESID 33 (N): CA 52.555 52.555 55.512 -2.957 RESID 33 (N): CB 37.778 37.778 38.326 -0.548 RESID 33 (N): H 8.386 8.386 8.697 -0.311 RESID 34 (R): N 122.424 122.424 120.305 2.119 RESID 34 (R): C 176.195 176.195 175.335 0.860 RESID 34 (R): CA 55.332 55.332 56.550 -1.218 RESID 34 (R): CB 29.334 29.334 30.922 -1.588 RESID 34 (R): H 8.211 8.211 8.072 0.139 RESID 35 (T): N 116.319 116.319 115.091 1.228 RESID 35 (T): C 174.093 174.093 174.671 -0.578 RESID 35 (T): CA 60.999 60.999 62.218 -1.219 RESID 35 (T): CB 68.887 68.887 69.898 -1.011 RESID 35 (T): H 8.143 8.143 8.251 -0.108 RESID 36 (E): N 123.405 123.405 122.662 0.743 RESID 36 (E): C 175.279 175.279 175.290 -0.011 RESID 36 (E): CA 55.397 55.397 56.944 -1.548 RESID 36 (E): CB 28.815 28.815 27.874 0.941 RESID 36 (E): H 8.270 8.270 8.695 -0.425 RESID 37 (A): N 126.500 126.500 123.569 2.931 RESID 37 (A): C 175.279 175.279 176.229 -0.950 RESID 37 (A): CA 49.638 49.638 51.843 -2.205 RESID 37 (A): CB 17.074 17.074 19.198 -2.123 RESID 37 (A): H 8.170 8.170 8.281 -0.111 RESID 39 (E): N 121.397 121.397 120.428 0.969 RESID 39 (E): C 176.771 176.771 176.867 -0.096 RESID 39 (E): CA 55.999 55.999 56.934 -0.935 RESID 39 (E): CB 29.001 29.001 29.889 -0.888 RESID 39 (E): H 8.480 8.480 8.292 0.188 RESID 40 (G): N 110.587 110.587 108.178 2.409 RESID 40 (G): C 174.330 174.330 175.182 -0.852 RESID 40 (G): CA 44.555 44.555 45.008 -0.453 RESID 40 (G): H 8.388 8.388 8.445 -0.057 RESID 41 (T): N 113.357 113.357 113.547 -0.190 RESID 41 (T): C 175.279 175.279 173.772 1.507 RESID 41 (T): CA 61.332 61.332 63.244 -1.912 RESID 41 (T): CB 68.887 68.887 68.678 0.209 RESID 41 (T): H 8.072 8.072 8.521 -0.449 RESID 42 (E): N 123.483 123.483 119.899 3.584 RESID 42 (E): C 177.076 177.076 177.158 -0.082 RESID 42 (E): CA 56.505 56.505 57.455 -0.949 RESID 42 (E): CB 28.040 28.040 30.344 -2.304 RESID 42 (E): H 8.741 8.741 8.126 0.615 RESID 43 (S): N 115.380 115.380 114.757 0.623 RESID 43 (S): C 175.483 175.483 175.026 0.457 RESID 43 (S): CA 57.999 57.999 60.572 -2.573 RESID 43 (S): CB 62.221 62.221 63.347 -1.126 RESID 43 (S): H 8.297 8.297 8.281 0.016 RESID 86 (V): N 118.964 118.964 121.422 -2.458 RESID 86 (V): C 176.466 176.466 176.262 0.204 RESID 86 (V): CA 64.999 64.999 65.949 -0.950 RESID 86 (V): CB 30.112 30.112 32.044 -1.932 RESID 86 (V): H 7.342 7.342 8.196 -0.854 RESID 87 (K): N 118.061 118.061 118.201 -0.140 RESID 87 (K): C 178.669 178.669 178.418 0.251 RESID 87 (K): CA 58.443 58.443 59.207 -0.764 RESID 87 (K): CB 30.778 30.778 31.572 -0.794 RESID 87 (K): H 7.312 7.312 7.742 -0.430 RESID 88 (Q): N 116.417 116.417 120.395 -3.978 RESID 88 (Q): C 177.212 177.212 177.914 -0.702 RESID 88 (Q): CA 57.888 57.888 58.546 -0.658 RESID 88 (Q): CB 26.890 26.890 28.701 -1.811 RESID 88 (Q): H 7.924 7.924 7.580 0.344 RESID 89 (A): N 120.666 120.666 122.588 -1.922 RESID 89 (A): C 179.076 179.076 179.090 -0.014 RESID 89 (A): CA 53.999 53.999 54.927 -0.928 RESID 89 (A): CB 17.113 17.113 18.312 -1.199 RESID 89 (A): H 7.605 7.605 8.515 -0.910 RESID 90 (L): N 119.883 119.883 119.315 0.568 RESID 90 (L): C 179.178 179.178 178.040 1.138 RESID 90 (L): CA 57.332 57.332 57.425 -0.093 RESID 90 (L): CB 40.889 40.889 42.017 -1.128 RESID 90 (L): H 8.283 8.283 8.334 -0.051 RESID 91 (R): N 118.692 118.692 118.755 -0.063 RESID 91 (R): C 178.432 178.432 178.866 -0.434 RESID 91 (R): CA 59.666 59.666 59.407 0.259 RESID 91 (R): CB 29.334 29.334 29.724 -0.390 RESID 91 (R): H 8.011 8.011 7.560 0.451 RESID 92 (E): N 116.799 116.799 119.186 -2.387 RESID 92 (E): C 179.788 179.788 178.772 1.016 RESID 92 (E): CA 58.110 58.110 59.015 -0.905 RESID 92 (E): CB 27.890 27.890 29.843 -1.953 RESID 92 (E): H 7.802 7.802 7.716 0.086 RESID 93 (A): N 124.583 124.583 120.074 4.509 RESID 93 (A): C 180.161 180.161 179.339 0.822 RESID 93 (A): CA 54.290 54.290 53.747 0.543 RESID 93 (A): CB 18.071 18.071 18.086 -0.015 RESID 93 (A): H 8.795 8.795 8.020 0.775 RESID 94 (G): N 107.341 107.341 107.759 -0.418 RESID 94 (G): C 175.673 175.673 176.035 -0.362 RESID 94 (G): CA 46.333 46.333 47.131 -0.798 RESID 94 (G): H 8.949 8.949 7.932 1.017 RESID 95 (D): N 122.494 122.494 120.573 1.921 RESID 95 (D): C 175.822 175.822 176.853 -1.031 RESID 95 (D): CA 62.448 62.448 56.512 5.936 RESID 95 (D): CB 38.604 38.604 41.036 -2.432 RESID 95 (D): H 8.129 8.129 7.778 0.351 RESID 96 (E): N 123.198 123.198 118.701 4.497 RESID 96 (E): C 177.367 177.367 177.802 -0.435 RESID 96 (E): CA 57.391 57.391 57.671 -0.280 RESID 96 (E): CB 27.929 27.929 29.428 -1.499 RESID 96 (E): H 8.691 8.691 7.579 1.112 RESID 97 (F): N 113.232 113.232 118.573 -5.341 RESID 97 (F): C 175.163 175.163 177.899 -2.736 RESID 97 (F): CA 61.888 61.888 59.055 2.833 RESID 97 (F): H 7.939 7.939 7.472 0.467 N HA C CA CB H RESID 2 (S): -2.555 ----- 0.754 0.366 -1.194 -0.428 RESID 3 (Q): 0.881 ----- -1.224 -3.779 -1.519 0.123 RESID 4 (S): 3.285 ----- 0.147 -1.146 -0.707 -0.443 RESID 5 (N): 1.166 ----- -0.277 -1.409 -0.771 0.132 RESID 6 (R): -1.261 ----- -1.415 -2.676 -1.986 0.415 RESID 7 (E): -0.702 ----- 0.212 -0.049 -0.926 0.067 RESID 8 (L): -1.671 ----- -0.482 -1.649 -1.936 -0.848 RESID 9 (V): -0.291 ----- -1.536 0.463 0.343 -0.719 RESID 10 (V): -4.058 ----- 0.342 -1.810 -1.083 0.230 RESID 11 (D): 1.188 ----- -1.322 0.765 1.273 -0.081 RESID 12 (F): 1.623 ----- -0.160 0.185 -0.041 0.264 RESID 13 (L): -2.863 ----- 0.145 -0.714 -0.755 -0.135 RESID 14 (S): -1.874 ----- -0.507 -0.140 -2.190 -0.189 RESID 15 (Y): 2.445 ----- -0.221 -3.009 -1.899 -0.713 RESID 16 (K): 0.727 ----- 0.614 -2.302 -4.080 0.238 RESID 17 (L): -1.470 ----- 1.585 0.098 -2.227 -0.193 RESID 18 (S): 2.653 ----- 1.670 -1.226 -0.818 0.070 RESID 19 (Q): 3.602 ----- -0.883 -0.580 -1.465 -0.040 RESID 20 (K): -2.101 ----- -2.027 -3.630 -2.299 -0.679 RESID 21 (G): 0.075 ----- -0.002 -0.720 ----- -0.387 RESID 22 (Y): -0.096 ----- 1.446 -3.215 -1.147 -0.120 RESID 23 (S): -5.735 ----- -0.230 -0.489 -1.335 0.538 RESID 24 (W): 0.328 ----- 0.845 0.421 -0.287 -0.195 RESID 25 (S): -1.284 ----- 1.502 1.033 -2.391 0.584 RESID 26 (Q): 2.176 ----- 1.442 -0.037 1.493 -0.246 RESID 27 (F): -1.225 ----- 0.159 -3.378 0.514 -0.853 RESID 28 (S): 1.187 ----- -1.426 -2.168 -0.407 -0.842 RESID 29 (D): -1.074 ----- -1.087 -4.004 -1.408 -0.323 RESID 30 (V): 7.016 ----- 1.723 -3.015 -1.067 0.176 RESID 31 (E): 9.401 ----- -0.275 -1.695 -0.698 0.183 RESID 32 (E): 4.626 ----- -0.964 -1.160 -2.654 0.144 RESID 33 (N): 2.471 ----- -0.731 -2.957 -0.548 -0.311 RESID 34 (R): 2.119 ----- 0.860 -1.218 -1.588 0.139 RESID 35 (T): 1.228 ----- -0.578 -1.219 -1.011 -0.108 RESID 36 (E): 0.743 ----- -0.011 -1.548 0.941 -0.425 RESID 37 (A): 2.931 ----- -0.950 -2.205 -2.123 -0.111 RESID 39 (E): 0.969 ----- -0.096 -0.935 -0.888 0.188 RESID 40 (G): 2.409 ----- -0.852 -0.453 ----- -0.057 RESID 41 (T): -0.190 ----- 1.507 -1.912 0.209 -0.449 RESID 42 (E): 3.584 ----- -0.082 -0.949 -2.304 0.615 RESID 43 (S): 0.623 ----- 0.457 -2.573 -1.126 0.016 RESID 86 (V): -2.458 ----- 0.204 -0.950 -1.932 -0.854 RESID 87 (K): -0.140 ----- 0.251 -0.764 -0.794 -0.430 RESID 88 (Q): -3.978 ----- -0.702 -0.658 -1.811 0.344 RESID 89 (A): -1.922 ----- -0.014 -0.928 -1.199 -0.910 RESID 90 (L): 0.568 ----- 1.138 -0.093 -1.128 -0.051 RESID 91 (R): -0.063 ----- -0.434 0.259 -0.390 0.451 RESID 92 (E): -2.387 ----- 1.016 -0.905 -1.953 0.086 RESID 93 (A): 4.509 ----- 0.822 0.543 -0.015 0.775 RESID 94 (G): -0.418 ----- -0.362 -0.798 ----- 1.017 RESID 95 (D): 1.921 ----- -1.031 5.936 -2.432 0.351 RESID 96 (E): 4.497 ----- -0.435 -0.280 -1.499 1.112 RESID 97 (F): -5.341 ----- -2.736 2.833 ----- 0.467 DATA CS_STAT_INFO N RMS: 2.851 ppm Count: 54 Average Difference: -0.458 +/- 2.841 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.007 ppm Count: 54 Average Difference: 0.049 +/- 1.015 ppm DATA CS_STAT_INFO CA RMS: 1.921 ppm Count: 54 Average Difference: 0.987 +/- 1.664 ppm DATA CS_STAT_INFO CB RMS: 1.665 ppm Count: 50 Average Difference: 1.200 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 54 Average Difference: 0.057 +/- 0.477 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.233 120.233 116.857 3.376 RESID 1 (M): C 176.466 176.466 176.881 -0.415 RESID 1 (M): CA 54.999 54.999 57.869 -2.870 RESID 1 (M): CB 31.334 31.334 31.985 -0.651 RESID 1 (M): H 8.288 8.288 8.822 -0.534 RESID 2 (S): N 117.150 117.150 115.228 1.922 RESID 2 (S): C 175.585 175.585 174.446 1.139 RESID 2 (S): CA 58.221 58.221 58.740 -0.519 RESID 2 (S): CB 62.221 62.221 62.754 -0.533 RESID 2 (S): H 8.191 8.191 8.163 0.028 RESID 3 (Q): N 122.952 122.952 121.788 1.164 RESID 3 (Q): C 176.703 176.703 177.659 -0.956 RESID 3 (Q): CA 55.888 55.888 59.416 -3.528 RESID 3 (Q): CB 27.445 27.445 29.170 -1.725 RESID 3 (Q): H 8.334 8.334 7.557 0.777 RESID 4 (S): N 117.024 117.024 113.515 3.509 RESID 4 (S): C 176.059 176.059 176.175 -0.116 RESID 4 (S): CA 59.443 59.443 61.256 -1.813 RESID 4 (S): CB 61.888 61.888 62.474 -0.586 RESID 4 (S): H 8.300 8.300 8.521 -0.221 RESID 5 (N): N 122.025 122.025 120.806 1.219 RESID 5 (N): C 177.049 177.049 177.381 -0.332 RESID 5 (N): CA 55.110 55.110 56.020 -0.910 RESID 5 (N): CB 37.454 37.454 38.388 -0.934 RESID 5 (N): H 8.517 8.517 8.553 -0.036 RESID 6 (R): N 119.117 119.117 119.821 -0.704 RESID 6 (R): C 177.144 177.144 177.965 -0.821 RESID 6 (R): CA 57.366 57.366 60.757 -3.391 RESID 6 (R): CB 28.348 28.348 30.170 -1.822 RESID 6 (R): H 8.194 8.194 7.450 0.744 RESID 7 (E): N 117.987 117.987 119.330 -1.343 RESID 7 (E): C 179.178 179.178 179.123 0.055 RESID 7 (E): CA 58.332 58.332 60.261 -1.929 RESID 7 (E): CB 28.112 28.112 28.919 -0.807 RESID 7 (E): H 7.902 7.902 8.081 -0.179 RESID 8 (L): N 120.359 120.359 120.480 -0.121 RESID 8 (L): C 178.161 178.161 178.722 -0.561 RESID 8 (L): CA 56.999 56.999 58.433 -1.434 RESID 8 (L): CB 40.222 40.222 42.291 -2.069 RESID 8 (L): H 7.690 7.690 7.787 -0.097 RESID 9 (V): N 117.926 117.926 118.647 -0.721 RESID 9 (V): C 176.839 176.839 178.256 -1.417 RESID 9 (V): CA 66.554 66.554 66.403 0.151 RESID 9 (V): CB 31.001 31.001 31.005 -0.004 RESID 9 (V): H 7.512 7.512 7.957 -0.445 RESID 10 (V): N 117.730 117.730 120.658 -2.928 RESID 10 (V): C 178.364 178.364 178.462 -0.098 RESID 10 (V): CA 65.999 65.999 67.309 -1.310 RESID 10 (V): CB 30.112 30.112 30.780 -0.668 RESID 10 (V): H 8.254 8.254 8.762 -0.508 RESID 11 (D): N 121.346 121.346 121.256 0.090 RESID 11 (D): C 177.212 177.212 178.610 -1.398 RESID 11 (D): CA 57.999 57.999 58.166 -0.167 RESID 11 (D): CB 42.111 42.111 41.001 1.110 RESID 11 (D): H 8.029 8.029 8.587 -0.558 RESID 12 (F): N 120.632 120.632 120.802 -0.170 RESID 12 (F): C 177.890 177.890 177.552 0.338 RESID 12 (F): CA 62.110 62.110 60.881 1.229 RESID 12 (F): CB 38.778 38.778 39.320 -0.542 RESID 12 (F): H 8.120 8.120 7.765 0.355 RESID 13 (L): N 117.068 117.068 120.842 -3.774 RESID 13 (L): C 179.280 179.280 178.905 0.375 RESID 13 (L): CA 57.555 57.555 58.519 -0.964 RESID 13 (L): CB 40.222 40.222 40.860 -0.638 RESID 13 (L): H 8.770 8.770 9.025 -0.255 RESID 14 (S): N 114.398 114.398 114.100 0.298 RESID 14 (S): C 176.941 176.941 176.599 0.342 RESID 14 (S): CA 61.777 61.777 61.304 0.473 RESID 14 (S): CB 60.824 60.824 63.148 -2.324 RESID 14 (S): H 8.407 8.407 8.548 -0.141 RESID 15 (Y): N 125.435 125.435 121.871 3.564 RESID 15 (Y): C 177.991 177.991 177.454 0.537 RESID 15 (Y): CA 59.274 59.274 61.379 -2.105 RESID 15 (Y): CB 36.457 36.457 38.201 -1.744 RESID 15 (Y): H 8.129 8.129 7.591 0.538 RESID 16 (K): N 120.549 120.549 119.435 1.114 RESID 16 (K): C 180.127 180.127 179.363 0.764 RESID 16 (K): CA 56.221 56.221 58.764 -2.543 RESID 16 (K): CB 28.223 28.223 32.226 -4.003 RESID 16 (K): H 8.150 8.150 7.514 0.636 RESID 17 (L): N 118.843 118.843 120.025 -1.182 RESID 17 (L): C 179.653 179.653 178.275 1.378 RESID 17 (L): CA 57.777 57.777 57.224 0.553 RESID 17 (L): CB 39.667 39.667 41.363 -1.696 RESID 17 (L): H 8.581 8.581 8.491 0.090 RESID 18 (S): N 117.814 117.814 115.056 2.758 RESID 18 (S): C 178.297 178.297 177.126 1.171 RESID 18 (S): CA 60.492 60.492 61.651 -1.159 RESID 18 (S): CB 61.600 61.600 62.736 -1.136 RESID 18 (S): H 8.272 8.272 8.177 0.095 RESID 19 (Q): N 123.182 123.182 120.098 3.084 RESID 19 (Q): C 176.941 176.941 177.467 -0.526 RESID 19 (Q): CA 57.666 57.666 58.314 -0.648 RESID 19 (Q): CB 27.334 27.334 28.638 -1.304 RESID 19 (Q): H 7.562 7.562 7.703 -0.141 RESID 20 (K): N 116.732 116.732 117.188 -0.456 RESID 20 (K): C 175.178 175.178 176.739 -1.561 RESID 20 (K): CA 52.999 52.999 56.463 -3.464 RESID 20 (K): CB 31.445 31.445 33.220 -1.775 RESID 20 (K): H 7.114 7.114 7.534 -0.420 RESID 21 (G): N 105.804 105.804 107.079 -1.275 RESID 21 (G): C 173.652 173.652 173.896 -0.244 RESID 21 (G): CA 44.210 44.210 45.286 -1.076 RESID 21 (G): H 7.451 7.451 7.672 -0.221 RESID 22 (Y): N 120.097 120.097 120.089 0.008 RESID 22 (Y): C 174.737 174.737 173.237 1.500 RESID 22 (Y): CA 54.666 54.666 57.219 -2.553 RESID 22 (Y): CB 39.667 39.667 40.420 -0.754 RESID 22 (Y): H 7.769 7.769 7.507 0.262 RESID 23 (S): N 115.275 115.275 119.579 -4.304 RESID 23 (S): C 174.262 174.262 173.359 0.903 RESID 23 (S): CA 55.888 55.888 56.659 -0.771 RESID 23 (S): CB 63.888 63.888 65.318 -1.430 RESID 23 (S): H 8.483 8.483 7.875 0.608 RESID 24 (W): N 127.826 127.826 121.891 5.935 RESID 24 (W): C 176.669 176.669 176.532 0.137 RESID 24 (W): CA 59.385 59.385 59.392 -0.007 RESID 24 (W): CB 29.479 29.479 28.853 0.626 RESID 24 (W): H 8.928 8.928 8.005 0.923 RESID 25 (S): N 111.710 111.710 115.013 -3.303 RESID 25 (S): C 174.974 174.974 175.040 -0.066 RESID 25 (S): CA 59.332 59.332 58.944 0.388 RESID 25 (S): CB 61.888 61.888 63.454 -1.566 RESID 25 (S): H 8.146 8.146 7.501 0.645 RESID 26 (Q): N 119.553 119.553 117.006 2.547 RESID 26 (Q): C 175.991 175.991 175.048 0.943 RESID 26 (Q): CA 56.332 56.332 57.449 -1.117 RESID 26 (Q): CB 27.112 27.112 26.627 0.485 RESID 26 (Q): H 7.319 7.319 8.335 -1.016 RESID 27 (F): N 116.264 116.264 117.267 -1.003 RESID 27 (F): C 174.635 174.635 174.069 0.566 RESID 27 (F): CA 55.555 55.555 58.791 -3.236 RESID 27 (F): CB 38.556 38.556 40.111 -1.555 RESID 27 (F): H 7.109 7.109 8.157 -1.048 RESID 28 (S): N 114.011 114.011 115.977 -1.966 RESID 28 (S): C 173.313 173.313 174.402 -1.089 RESID 28 (S): CA 56.555 56.555 59.236 -2.681 RESID 28 (S): CB 62.665 62.665 61.870 0.795 RESID 28 (S): H 7.058 7.058 8.342 -1.284 RESID 29 (D): N 123.008 123.008 122.164 0.844 RESID 29 (D): C 175.991 175.991 177.243 -1.252 RESID 29 (D): CA 53.333 53.333 55.643 -2.310 RESID 29 (D): CB 39.889 39.889 41.220 -1.331 RESID 29 (D): H 8.220 8.220 8.825 -0.605 RESID 30 (V): N 119.570 119.570 113.726 5.844 RESID 30 (V): C 175.788 175.788 174.463 1.325 RESID 30 (V): CA 61.332 61.332 63.762 -2.430 RESID 30 (V): CB 31.889 31.889 30.911 0.978 RESID 30 (V): H 7.823 7.823 8.143 -0.320 RESID 31 (E): N 124.976 124.976 116.269 8.707 RESID 31 (E): C 176.229 176.229 175.629 0.600 RESID 31 (E): CA 55.397 55.397 56.584 -1.187 RESID 31 (E): CB 28.704 28.704 30.398 -1.694 RESID 31 (E): H 8.390 8.390 8.213 0.177 RESID 32 (E): N 122.629 122.629 118.774 3.855 RESID 32 (E): C 175.788 175.788 175.849 -0.061 RESID 32 (E): CA 55.444 55.444 57.094 -1.650 RESID 32 (E): CB 29.001 29.001 29.410 -0.409 RESID 32 (E): H 8.307 8.307 8.571 -0.264 RESID 33 (N): N 119.996 119.996 117.019 2.977 RESID 33 (N): C 174.601 174.601 175.547 -0.946 RESID 33 (N): CA 52.555 52.555 53.210 -0.655 RESID 33 (N): CB 37.778 37.778 38.390 -0.612 RESID 33 (N): H 8.386 8.386 8.709 -0.323 RESID 34 (R): N 122.424 122.424 117.478 4.946 RESID 34 (R): C 176.195 176.195 174.894 1.301 RESID 34 (R): CA 55.332 55.332 57.243 -1.911 RESID 34 (R): CB 29.334 29.334 28.059 1.275 RESID 34 (R): H 8.211 8.211 8.352 -0.141 RESID 35 (T): N 116.319 116.319 112.498 3.821 RESID 35 (T): C 174.093 174.093 174.682 -0.589 RESID 35 (T): CA 60.999 60.999 61.289 -0.290 RESID 35 (T): CB 68.887 68.887 69.632 -0.745 RESID 35 (T): H 8.143 8.143 7.657 0.486 RESID 36 (E): N 123.405 123.405 125.751 -2.346 RESID 36 (E): C 175.279 175.279 177.228 -1.949 RESID 36 (E): CA 55.397 55.397 57.767 -2.370 RESID 36 (E): CB 28.815 28.815 29.989 -1.175 RESID 36 (E): H 8.270 8.270 8.658 -0.388 RESID 37 (A): N 126.500 126.500 122.399 4.101 RESID 37 (A): C 175.279 175.279 176.130 -0.851 RESID 37 (A): CA 49.638 49.638 49.754 -0.116 RESID 37 (A): CB 17.074 17.074 18.970 -1.896 RESID 37 (A): H 8.170 8.170 7.499 0.671 RESID 39 (E): N 121.397 121.397 117.847 3.550 RESID 39 (E): C 176.771 176.771 175.005 1.766 RESID 39 (E): CA 55.999 55.999 56.894 -0.895 RESID 39 (E): CB 29.001 29.001 31.210 -2.209 RESID 39 (E): H 8.480 8.480 8.303 0.177 RESID 40 (G): N 110.587 110.587 109.745 0.842 RESID 40 (G): C 174.330 174.330 173.571 0.759 RESID 40 (G): CA 44.555 44.555 45.164 -0.609 RESID 40 (G): H 8.388 8.388 8.284 0.104 RESID 41 (T): N 113.357 113.357 113.570 -0.213 RESID 41 (T): C 175.279 175.279 173.895 1.384 RESID 41 (T): CA 61.332 61.332 63.075 -1.743 RESID 41 (T): CB 68.887 68.887 68.716 0.171 RESID 41 (T): H 8.072 8.072 8.395 -0.323 RESID 42 (E): N 123.483 123.483 118.913 4.570 RESID 42 (E): C 177.076 177.076 176.178 0.898 RESID 42 (E): CA 56.505 56.505 57.739 -1.234 RESID 42 (E): CB 28.040 28.040 30.543 -2.503 RESID 42 (E): H 8.741 8.741 8.548 0.193 RESID 43 (S): N 115.380 115.380 114.244 1.136 RESID 43 (S): C 175.483 175.483 174.148 1.335 RESID 43 (S): CA 57.999 57.999 59.804 -1.805 RESID 43 (S): CB 62.221 62.221 63.365 -1.144 RESID 43 (S): H 8.297 8.297 8.227 0.070 RESID 86 (V): N 118.964 118.964 121.535 -2.571 RESID 86 (V): C 176.466 176.466 176.336 0.130 RESID 86 (V): CA 64.999 64.999 65.326 -0.327 RESID 86 (V): CB 30.112 30.112 31.819 -1.707 RESID 86 (V): H 7.342 7.342 8.108 -0.766 RESID 87 (K): N 118.061 118.061 119.657 -1.596 RESID 87 (K): C 178.669 178.669 178.807 -0.138 RESID 87 (K): CA 58.443 58.443 59.726 -1.283 RESID 87 (K): CB 30.778 30.778 32.308 -1.530 RESID 87 (K): H 7.312 7.312 8.256 -0.944 RESID 88 (Q): N 116.417 116.417 118.336 -1.919 RESID 88 (Q): C 177.212 177.212 177.998 -0.786 RESID 88 (Q): CA 57.888 57.888 58.457 -0.569 RESID 88 (Q): CB 26.890 26.890 28.444 -1.554 RESID 88 (Q): H 7.924 7.924 7.572 0.352 RESID 89 (A): N 120.666 120.666 122.154 -1.488 RESID 89 (A): C 179.076 179.076 179.366 -0.290 RESID 89 (A): CA 53.999 53.999 54.417 -0.418 RESID 89 (A): CB 17.113 17.113 18.165 -1.052 RESID 89 (A): H 7.605 7.605 7.846 -0.241 RESID 90 (L): N 119.883 119.883 119.927 -0.044 RESID 90 (L): C 179.178 179.178 178.552 0.626 RESID 90 (L): CA 57.332 57.332 57.874 -0.542 RESID 90 (L): CB 40.889 40.889 42.035 -1.146 RESID 90 (L): H 8.283 8.283 8.144 0.139 RESID 91 (R): N 118.692 118.692 119.062 -0.370 RESID 91 (R): C 178.432 178.432 178.610 -0.178 RESID 91 (R): CA 59.666 59.666 59.668 -0.002 RESID 91 (R): CB 29.334 29.334 30.270 -0.936 RESID 91 (R): H 8.011 8.011 8.025 -0.014 RESID 92 (E): N 116.799 116.799 119.409 -2.610 RESID 92 (E): C 179.788 179.788 178.654 1.134 RESID 92 (E): CA 58.110 58.110 59.418 -1.308 RESID 92 (E): CB 27.890 27.890 29.691 -1.801 RESID 92 (E): H 7.802 7.802 8.140 -0.338 RESID 93 (A): N 124.583 124.583 121.070 3.513 RESID 93 (A): C 180.161 180.161 179.965 0.196 RESID 93 (A): CA 54.290 54.290 54.492 -0.202 RESID 93 (A): CB 18.071 18.071 18.022 0.049 RESID 93 (A): H 8.795 8.795 7.898 0.897 RESID 94 (G): N 107.341 107.341 105.037 2.304 RESID 94 (G): C 175.673 175.673 174.847 0.826 RESID 94 (G): CA 46.333 46.333 46.910 -0.577 RESID 94 (G): H 8.949 8.949 8.065 0.884 RESID 95 (D): N 122.494 122.494 116.775 5.719 RESID 95 (D): C 175.822 175.822 176.964 -1.142 RESID 95 (D): CA 62.448 62.448 53.735 8.713 RESID 95 (D): CB 38.604 38.604 41.989 -3.385 RESID 95 (D): H 8.129 8.129 8.082 0.047 RESID 96 (E): N 123.198 123.198 119.496 3.702 RESID 96 (E): C 177.367 177.367 175.888 1.479 RESID 96 (E): CA 57.391 57.391 57.049 0.342 RESID 96 (E): CB 27.929 27.929 30.051 -2.122 RESID 96 (E): H 8.691 8.691 8.193 0.498 RESID 97 (F): N 113.232 113.232 118.449 -5.217 RESID 97 (F): C 175.163 175.163 176.387 -1.224 RESID 97 (F): CA 61.888 61.888 58.992 2.897 RESID 97 (F): H 7.939 7.939 7.616 0.323 N HA C CA CB H RESID 2 (S): 1.922 ----- 1.139 -0.519 -0.533 0.028 RESID 3 (Q): 1.164 ----- -0.956 -3.528 -1.725 0.777 RESID 4 (S): 3.509 ----- -0.116 -1.813 -0.586 -0.221 RESID 5 (N): 1.219 ----- -0.332 -0.910 -0.934 -0.036 RESID 6 (R): -0.704 ----- -0.821 -3.391 -1.822 0.744 RESID 7 (E): -1.343 ----- 0.055 -1.929 -0.807 -0.179 RESID 8 (L): -0.121 ----- -0.561 -1.434 -2.069 -0.097 RESID 9 (V): -0.721 ----- -1.417 0.151 -0.004 -0.445 RESID 10 (V): -2.928 ----- -0.098 -1.310 -0.668 -0.508 RESID 11 (D): 0.090 ----- -1.398 -0.167 1.110 -0.558 RESID 12 (F): -0.170 ----- 0.338 1.229 -0.542 0.355 RESID 13 (L): -3.774 ----- 0.375 -0.964 -0.638 -0.255 RESID 14 (S): 0.298 ----- 0.342 0.473 -2.324 -0.141 RESID 15 (Y): 3.564 ----- 0.537 -2.105 -1.744 0.538 RESID 16 (K): 1.114 ----- 0.764 -2.543 -4.003 0.636 RESID 17 (L): -1.182 ----- 1.378 0.553 -1.696 0.090 RESID 18 (S): 2.758 ----- 1.171 -1.159 -1.136 0.095 RESID 19 (Q): 3.084 ----- -0.526 -0.648 -1.304 -0.141 RESID 20 (K): -0.456 ----- -1.561 -3.464 -1.775 -0.420 RESID 21 (G): -1.275 ----- -0.244 -1.076 ----- -0.221 RESID 22 (Y): 0.008 ----- 1.500 -2.553 -0.754 0.262 RESID 23 (S): -4.304 ----- 0.903 -0.771 -1.430 0.608 RESID 24 (W): 5.935 ----- 0.137 -0.007 0.626 0.923 RESID 25 (S): -3.303 ----- -0.066 0.388 -1.566 0.645 RESID 26 (Q): 2.547 ----- 0.943 -1.117 0.485 -1.016 RESID 27 (F): -1.003 ----- 0.566 -3.236 -1.555 -1.048 RESID 28 (S): -1.966 ----- -1.089 -2.681 0.795 -1.284 RESID 29 (D): 0.844 ----- -1.252 -2.310 -1.331 -0.605 RESID 30 (V): 5.844 ----- 1.325 -2.430 0.978 -0.320 RESID 31 (E): 8.707 ----- 0.600 -1.187 -1.694 0.177 RESID 32 (E): 3.855 ----- -0.061 -1.650 -0.409 -0.264 RESID 33 (N): 2.977 ----- -0.946 -0.655 -0.612 -0.323 RESID 34 (R): 4.946 ----- 1.301 -1.911 1.275 -0.141 RESID 35 (T): 3.821 ----- -0.589 -0.290 -0.745 0.486 RESID 36 (E): -2.346 ----- -1.949 -2.370 -1.175 -0.388 RESID 37 (A): 4.101 ----- -0.851 -0.116 -1.896 0.671 RESID 39 (E): 3.550 ----- 1.766 -0.895 -2.209 0.177 RESID 40 (G): 0.842 ----- 0.759 -0.609 ----- 0.104 RESID 41 (T): -0.213 ----- 1.384 -1.743 0.171 -0.323 RESID 42 (E): 4.570 ----- 0.898 -1.234 -2.503 0.193 RESID 43 (S): 1.136 ----- 1.335 -1.805 -1.144 0.070 RESID 86 (V): -2.571 ----- 0.130 -0.327 -1.707 -0.766 RESID 87 (K): -1.596 ----- -0.138 -1.283 -1.530 -0.944 RESID 88 (Q): -1.919 ----- -0.786 -0.569 -1.554 0.352 RESID 89 (A): -1.488 ----- -0.290 -0.418 -1.052 -0.241 RESID 90 (L): -0.044 ----- 0.626 -0.542 -1.146 0.139 RESID 91 (R): -0.370 ----- -0.178 -0.002 -0.936 -0.014 RESID 92 (E): -2.610 ----- 1.134 -1.308 -1.801 -0.338 RESID 93 (A): 3.513 ----- 0.196 -0.202 0.049 0.897 RESID 94 (G): 2.304 ----- 0.826 -0.577 ----- 0.884 RESID 95 (D): 5.719 ----- -1.142 8.713 -3.385 0.047 RESID 96 (E): 3.702 ----- 1.479 0.342 -2.122 0.498 RESID 97 (F): -5.217 ----- -1.224 2.897 ----- 0.323 DATA CS_STAT_INFO N RMS: 3.076 ppm Count: 54 Average Difference: -0.915 +/- 2.964 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.940 ppm Count: 54 Average Difference: -0.091 +/- 0.945 ppm DATA CS_STAT_INFO CA RMS: 2.029 ppm Count: 54 Average Difference: 0.924 +/- 1.823 ppm DATA CS_STAT_INFO CB RMS: 1.508 ppm Count: 50 Average Difference: 1.075 +/- 1.069 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 54 Average Difference: 0.019 +/- 0.521 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.233 120.233 119.276 0.957 RESID 1 (M): C 176.466 176.466 176.125 0.341 RESID 1 (M): CA 54.999 54.999 56.412 -1.413 RESID 1 (M): CB 31.334 31.334 32.592 -1.258 RESID 1 (M): H 8.288 8.288 8.391 -0.103 RESID 2 (S): N 117.150 117.150 112.800 4.350 RESID 2 (S): C 175.585 175.585 175.477 0.108 RESID 2 (S): CA 58.221 58.221 59.042 -0.821 RESID 2 (S): CB 62.221 62.221 62.359 -0.138 RESID 2 (S): H 8.191 8.191 8.316 -0.125 RESID 3 (Q): N 122.952 122.952 120.369 2.583 RESID 3 (Q): C 176.703 176.703 177.328 -0.625 RESID 3 (Q): CA 55.888 55.888 58.993 -3.105 RESID 3 (Q): CB 27.445 27.445 28.922 -1.477 RESID 3 (Q): H 8.334 8.334 8.537 -0.203 RESID 4 (S): N 117.024 117.024 113.770 3.254 RESID 4 (S): C 176.059 176.059 175.980 0.079 RESID 4 (S): CA 59.443 59.443 60.472 -1.029 RESID 4 (S): CB 61.888 61.888 62.711 -0.823 RESID 4 (S): H 8.300 8.300 8.407 -0.107 RESID 5 (N): N 122.025 122.025 120.760 1.265 RESID 5 (N): C 177.049 177.049 177.145 -0.096 RESID 5 (N): CA 55.110 55.110 55.911 -0.801 RESID 5 (N): CB 37.454 37.454 38.359 -0.905 RESID 5 (N): H 8.517 8.517 8.589 -0.072 RESID 6 (R): N 119.117 119.117 119.869 -0.752 RESID 6 (R): C 177.144 177.144 178.824 -1.680 RESID 6 (R): CA 57.366 57.366 59.564 -2.198 RESID 6 (R): CB 28.348 28.348 30.295 -1.947 RESID 6 (R): H 8.194 8.194 7.660 0.534 RESID 7 (E): N 117.987 117.987 119.899 -1.912 RESID 7 (E): C 179.178 179.178 178.665 0.513 RESID 7 (E): CA 58.332 58.332 59.202 -0.870 RESID 7 (E): CB 28.112 28.112 29.555 -1.443 RESID 7 (E): H 7.902 7.902 7.562 0.340 RESID 8 (L): N 120.359 120.359 122.011 -1.652 RESID 8 (L): C 178.161 178.161 178.553 -0.392 RESID 8 (L): CA 56.999 56.999 58.031 -1.032 RESID 8 (L): CB 40.222 40.222 42.131 -1.909 RESID 8 (L): H 7.690 7.690 8.206 -0.516 RESID 9 (V): N 117.926 117.926 114.533 3.393 RESID 9 (V): C 176.839 176.839 177.629 -0.790 RESID 9 (V): CA 66.554 66.554 65.872 0.682 RESID 9 (V): CB 31.001 31.001 31.380 -0.379 RESID 9 (V): H 7.512 7.512 7.507 0.005 RESID 10 (V): N 117.730 117.730 121.351 -3.621 RESID 10 (V): C 178.364 178.364 177.683 0.681 RESID 10 (V): CA 65.999 65.999 66.168 -0.169 RESID 10 (V): CB 30.112 30.112 31.097 -0.985 RESID 10 (V): H 8.254 8.254 7.627 0.627 RESID 11 (D): N 121.346 121.346 121.549 -0.203 RESID 11 (D): C 177.212 177.212 179.577 -2.365 RESID 11 (D): CA 57.999 57.999 56.965 1.034 RESID 11 (D): CB 42.111 42.111 40.669 1.442 RESID 11 (D): H 8.029 8.029 8.463 -0.434 RESID 12 (F): N 120.632 120.632 121.758 -1.126 RESID 12 (F): C 177.890 177.890 177.964 -0.074 RESID 12 (F): CA 62.110 62.110 61.049 1.061 RESID 12 (F): CB 38.778 38.778 38.632 0.146 RESID 12 (F): H 8.120 8.120 8.309 -0.189 RESID 13 (L): N 117.068 117.068 119.930 -2.862 RESID 13 (L): C 179.280 179.280 178.660 0.620 RESID 13 (L): CA 57.555 57.555 58.750 -1.195 RESID 13 (L): CB 40.222 40.222 40.998 -0.776 RESID 13 (L): H 8.770 8.770 8.208 0.562 RESID 14 (S): N 114.398 114.398 113.966 0.432 RESID 14 (S): C 176.941 176.941 176.966 -0.025 RESID 14 (S): CA 61.777 61.777 61.496 0.281 RESID 14 (S): CB 60.824 60.824 62.662 -1.838 RESID 14 (S): H 8.407 8.407 8.109 0.298 RESID 15 (Y): N 125.435 125.435 124.374 1.061 RESID 15 (Y): C 177.991 177.991 177.622 0.369 RESID 15 (Y): CA 59.274 59.274 60.642 -1.368 RESID 15 (Y): CB 36.457 36.457 38.403 -1.946 RESID 15 (Y): H 8.129 8.129 7.825 0.304 RESID 16 (K): N 120.549 120.549 120.485 0.064 RESID 16 (K): C 180.127 180.127 179.472 0.655 RESID 16 (K): CA 56.221 56.221 58.386 -2.164 RESID 16 (K): CB 28.223 28.223 32.111 -3.888 RESID 16 (K): H 8.150 8.150 8.386 -0.236 RESID 17 (L): N 118.843 118.843 120.016 -1.173 RESID 17 (L): C 179.653 179.653 178.674 0.979 RESID 17 (L): CA 57.777 57.777 57.609 0.168 RESID 17 (L): CB 39.667 39.667 41.630 -1.963 RESID 17 (L): H 8.581 8.581 8.781 -0.200 RESID 18 (S): N 117.814 117.814 115.230 2.584 RESID 18 (S): C 178.297 178.297 177.301 0.996 RESID 18 (S): CA 60.492 60.492 61.605 -1.113 RESID 18 (S): CB 61.600 61.600 62.634 -1.034 RESID 18 (S): H 8.272 8.272 7.972 0.300 RESID 19 (Q): N 123.182 123.182 121.333 1.849 RESID 19 (Q): C 176.941 176.941 176.877 0.064 RESID 19 (Q): CA 57.666 57.666 57.853 -0.187 RESID 19 (Q): CB 27.334 27.334 29.072 -1.738 RESID 19 (Q): H 7.562 7.562 7.519 0.043 RESID 20 (K): N 116.732 116.732 117.840 -1.108 RESID 20 (K): C 175.178 175.178 175.109 0.069 RESID 20 (K): CA 52.999 52.999 55.858 -2.859 RESID 20 (K): CB 31.445 31.445 33.874 -2.429 RESID 20 (K): H 7.114 7.114 8.097 -0.983 RESID 21 (G): N 105.804 105.804 108.094 -2.290 RESID 21 (G): C 173.652 173.652 173.389 0.263 RESID 21 (G): CA 44.210 44.210 44.528 -0.318 RESID 21 (G): H 7.451 7.451 7.523 -0.072 RESID 22 (Y): N 120.097 120.097 119.190 0.907 RESID 22 (Y): C 174.737 174.737 174.884 -0.147 RESID 22 (Y): CA 54.666 54.666 56.857 -2.191 RESID 22 (Y): CB 39.667 39.667 37.882 1.785 RESID 22 (Y): H 7.769 7.769 7.657 0.112 RESID 23 (S): N 115.275 115.275 118.010 -2.735 RESID 23 (S): C 174.262 174.262 174.879 -0.617 RESID 23 (S): CA 55.888 55.888 57.249 -1.361 RESID 23 (S): CB 63.888 63.888 65.579 -1.691 RESID 23 (S): H 8.483 8.483 8.641 -0.158 RESID 24 (W): N 127.826 127.826 121.623 6.203 RESID 24 (W): C 176.669 176.669 176.336 0.333 RESID 24 (W): CA 59.385 59.385 59.986 -0.601 RESID 24 (W): CB 29.479 29.479 28.305 1.174 RESID 24 (W): H 8.928 8.928 8.878 0.050 RESID 25 (S): N 111.710 111.710 115.944 -4.234 RESID 25 (S): C 174.974 174.974 175.660 -0.686 RESID 25 (S): CA 59.332 59.332 61.149 -1.817 RESID 25 (S): CB 61.888 61.888 63.544 -1.656 RESID 25 (S): H 8.146 8.146 8.101 0.045 RESID 26 (Q): N 119.553 119.553 114.873 4.680 RESID 26 (Q): C 175.991 175.991 175.072 0.919 RESID 26 (Q): CA 56.332 56.332 57.748 -1.416 RESID 26 (Q): CB 27.112 27.112 28.070 -0.958 RESID 26 (Q): H 7.319 7.319 8.941 -1.622 RESID 27 (F): N 116.264 116.264 115.952 0.312 RESID 27 (F): C 174.635 174.635 174.268 0.367 RESID 27 (F): CA 55.555 55.555 57.735 -2.180 RESID 27 (F): CB 38.556 38.556 39.865 -1.309 RESID 27 (F): H 7.109 7.109 7.506 -0.397 RESID 28 (S): N 114.011 114.011 114.237 -0.226 RESID 28 (S): C 173.313 173.313 174.111 -0.798 RESID 28 (S): CA 56.555 56.555 59.181 -2.627 RESID 28 (S): CB 62.665 62.665 61.994 0.671 RESID 28 (S): H 7.058 7.058 7.337 -0.279 RESID 29 (D): N 123.008 123.008 117.764 5.244 RESID 29 (D): C 175.991 175.991 176.868 -0.877 RESID 29 (D): CA 53.333 53.333 56.430 -3.097 RESID 29 (D): CB 39.889 39.889 41.150 -1.261 RESID 29 (D): H 8.220 8.220 8.113 0.107 RESID 30 (V): N 119.570 119.570 117.623 1.947 RESID 30 (V): C 175.788 175.788 174.955 0.833 RESID 30 (V): CA 61.332 61.332 63.667 -2.335 RESID 30 (V): CB 31.889 31.889 29.957 1.932 RESID 30 (V): H 7.823 7.823 8.337 -0.514 RESID 31 (E): N 124.976 124.976 125.226 -0.250 RESID 31 (E): C 176.229 176.229 175.608 0.621 RESID 31 (E): CA 55.397 55.397 57.627 -2.229 RESID 31 (E): CB 28.704 28.704 29.234 -0.530 RESID 31 (E): H 8.390 8.390 8.635 -0.245 RESID 32 (E): N 122.629 122.629 114.051 8.578 RESID 32 (E): C 175.788 175.788 175.380 0.408 RESID 32 (E): CA 55.444 55.444 57.314 -1.870 RESID 32 (E): CB 29.001 29.001 27.860 1.141 RESID 32 (E): H 8.307 8.307 8.769 -0.462 RESID 33 (N): N 119.996 119.996 117.290 2.706 RESID 33 (N): C 174.601 174.601 175.647 -1.046 RESID 33 (N): CA 52.555 52.555 53.767 -1.212 RESID 33 (N): CB 37.778 37.778 40.428 -2.650 RESID 33 (N): H 8.386 8.386 8.288 0.098 RESID 34 (R): N 122.424 122.424 119.204 3.220 RESID 34 (R): C 176.195 176.195 175.437 0.758 RESID 34 (R): CA 55.332 55.332 57.975 -2.643 RESID 34 (R): CB 29.334 29.334 28.840 0.494 RESID 34 (R): H 8.211 8.211 8.173 0.038 RESID 35 (T): N 116.319 116.319 108.435 7.884 RESID 35 (T): C 174.093 174.093 174.403 -0.310 RESID 35 (T): CA 60.999 60.999 61.428 -0.429 RESID 35 (T): CB 68.887 68.887 69.274 -0.387 RESID 35 (T): H 8.143 8.143 7.786 0.357 RESID 36 (E): N 123.405 123.405 119.028 4.377 RESID 36 (E): C 175.279 175.279 175.011 0.268 RESID 36 (E): CA 55.397 55.397 56.800 -1.403 RESID 36 (E): CB 28.815 28.815 28.500 0.315 RESID 36 (E): H 8.270 8.270 8.280 -0.010 RESID 37 (A): N 126.500 126.500 121.962 4.538 RESID 37 (A): C 175.279 175.279 175.520 -0.241 RESID 37 (A): CA 49.638 49.638 50.876 -1.238 RESID 37 (A): CB 17.074 17.074 19.230 -2.156 RESID 37 (A): H 8.170 8.170 7.910 0.260 RESID 39 (E): N 121.397 121.397 118.279 3.118 RESID 39 (E): C 176.771 176.771 176.333 0.438 RESID 39 (E): CA 55.999 55.999 56.697 -0.698 RESID 39 (E): CB 29.001 29.001 31.679 -2.678 RESID 39 (E): H 8.480 8.480 9.216 -0.736 RESID 40 (G): N 110.587 110.587 106.978 3.609 RESID 40 (G): C 174.330 174.330 173.459 0.871 RESID 40 (G): CA 44.555 44.555 45.143 -0.588 RESID 40 (G): H 8.388 8.388 8.058 0.330 RESID 41 (T): N 113.357 113.357 113.129 0.228 RESID 41 (T): C 175.279 175.279 174.005 1.274 RESID 41 (T): CA 61.332 61.332 62.361 -1.029 RESID 41 (T): CB 68.887 68.887 70.976 -2.089 RESID 41 (T): H 8.072 8.072 8.362 -0.290 RESID 42 (E): N 123.483 123.483 120.166 3.317 RESID 42 (E): C 177.076 177.076 177.059 0.017 RESID 42 (E): CA 56.505 56.505 56.946 -0.441 RESID 42 (E): CB 28.040 28.040 30.198 -2.158 RESID 42 (E): H 8.741 8.741 8.119 0.622 RESID 43 (S): N 115.380 115.380 115.482 -0.102 RESID 43 (S): C 175.483 175.483 174.744 0.739 RESID 43 (S): CA 57.999 57.999 60.270 -2.271 RESID 43 (S): CB 62.221 62.221 62.944 -0.723 RESID 43 (S): H 8.297 8.297 8.220 0.077 RESID 86 (V): N 118.964 118.964 121.838 -2.874 RESID 86 (V): C 176.466 176.466 176.528 -0.062 RESID 86 (V): CA 64.999 64.999 65.314 -0.315 RESID 86 (V): CB 30.112 30.112 31.848 -1.736 RESID 86 (V): H 7.342 7.342 8.178 -0.836 RESID 87 (K): N 118.061 118.061 119.690 -1.629 RESID 87 (K): C 178.669 178.669 178.638 0.031 RESID 87 (K): CA 58.443 58.443 59.029 -0.586 RESID 87 (K): CB 30.778 30.778 32.149 -1.371 RESID 87 (K): H 7.312 7.312 7.722 -0.410 RESID 88 (Q): N 116.417 116.417 118.941 -2.524 RESID 88 (Q): C 177.212 177.212 178.102 -0.890 RESID 88 (Q): CA 57.888 57.888 58.511 -0.623 RESID 88 (Q): CB 26.890 26.890 28.596 -1.706 RESID 88 (Q): H 7.924 7.924 7.905 0.019 RESID 89 (A): N 120.666 120.666 123.367 -2.701 RESID 89 (A): C 179.076 179.076 179.366 -0.290 RESID 89 (A): CA 53.999 53.999 55.227 -1.228 RESID 89 (A): CB 17.113 17.113 18.437 -1.324 RESID 89 (A): H 7.605 7.605 8.643 -1.038 RESID 90 (L): N 119.883 119.883 119.215 0.668 RESID 90 (L): C 179.178 179.178 179.112 0.066 RESID 90 (L): CA 57.332 57.332 58.533 -1.201 RESID 90 (L): CB 40.889 40.889 41.429 -0.540 RESID 90 (L): H 8.283 8.283 7.646 0.637 RESID 91 (R): N 118.692 118.692 118.604 0.088 RESID 91 (R): C 178.432 178.432 178.773 -0.341 RESID 91 (R): CA 59.666 59.666 59.016 0.650 RESID 91 (R): CB 29.334 29.334 29.783 -0.449 RESID 91 (R): H 8.011 8.011 7.695 0.316 RESID 92 (E): N 116.799 116.799 119.121 -2.322 RESID 92 (E): C 179.788 179.788 179.016 0.772 RESID 92 (E): CA 58.110 58.110 59.303 -1.194 RESID 92 (E): CB 27.890 27.890 29.223 -1.333 RESID 92 (E): H 7.802 7.802 8.415 -0.613 RESID 93 (A): N 124.583 124.583 120.343 4.240 RESID 93 (A): C 180.161 180.161 180.449 -0.288 RESID 93 (A): CA 54.290 54.290 54.107 0.183 RESID 93 (A): CB 18.071 18.071 18.626 -0.555 RESID 93 (A): H 8.795 8.795 8.609 0.186 RESID 94 (G): N 107.341 107.341 107.479 -0.138 RESID 94 (G): C 175.673 175.673 175.301 0.372 RESID 94 (G): CA 46.333 46.333 47.592 -1.258 RESID 94 (G): H 8.949 8.949 8.197 0.752 RESID 95 (D): N 122.494 122.494 118.239 4.255 RESID 95 (D): C 175.822 175.822 175.317 0.505 RESID 95 (D): CA 62.448 62.448 53.635 8.813 RESID 95 (D): CB 38.604 38.604 41.417 -2.813 RESID 95 (D): H 8.129 8.129 7.811 0.318 RESID 96 (E): N 123.198 123.198 120.646 2.552 RESID 96 (E): C 177.367 177.367 178.809 -1.442 RESID 96 (E): CA 57.391 57.391 58.675 -1.284 RESID 96 (E): CB 27.929 27.929 30.156 -2.227 RESID 96 (E): H 8.691 8.691 8.246 0.445 RESID 97 (F): N 113.232 113.232 118.753 -5.521 RESID 97 (F): C 175.163 175.163 176.651 -1.488 RESID 97 (F): CA 61.888 61.888 60.289 1.599 RESID 97 (F): H 7.939 7.939 8.046 -0.107 N HA C CA CB H RESID 2 (S): 4.350 ----- 0.108 -0.821 -0.138 -0.125 RESID 3 (Q): 2.583 ----- -0.625 -3.105 -1.477 -0.203 RESID 4 (S): 3.254 ----- 0.079 -1.029 -0.823 -0.107 RESID 5 (N): 1.265 ----- -0.096 -0.801 -0.905 -0.072 RESID 6 (R): -0.752 ----- -1.680 -2.198 -1.947 0.534 RESID 7 (E): -1.912 ----- 0.513 -0.870 -1.443 0.340 RESID 8 (L): -1.652 ----- -0.392 -1.032 -1.909 -0.516 RESID 9 (V): 3.393 ----- -0.790 0.682 -0.379 0.005 RESID 10 (V): -3.621 ----- 0.681 -0.169 -0.985 0.627 RESID 11 (D): -0.203 ----- -2.365 1.034 1.442 -0.434 RESID 12 (F): -1.126 ----- -0.074 1.061 0.146 -0.189 RESID 13 (L): -2.862 ----- 0.620 -1.195 -0.776 0.562 RESID 14 (S): 0.432 ----- -0.025 0.281 -1.838 0.298 RESID 15 (Y): 1.061 ----- 0.369 -1.368 -1.946 0.304 RESID 16 (K): 0.064 ----- 0.655 -2.164 -3.888 -0.236 RESID 17 (L): -1.173 ----- 0.979 0.168 -1.963 -0.200 RESID 18 (S): 2.584 ----- 0.996 -1.113 -1.034 0.300 RESID 19 (Q): 1.849 ----- 0.064 -0.187 -1.738 0.043 RESID 20 (K): -1.108 ----- 0.069 -2.859 -2.429 -0.983 RESID 21 (G): -2.290 ----- 0.263 -0.318 ----- -0.072 RESID 22 (Y): 0.907 ----- -0.147 -2.191 1.785 0.112 RESID 23 (S): -2.735 ----- -0.617 -1.361 -1.691 -0.158 RESID 24 (W): 6.203 ----- 0.333 -0.601 1.174 0.050 RESID 25 (S): -4.234 ----- -0.686 -1.817 -1.656 0.045 RESID 26 (Q): 4.680 ----- 0.919 -1.416 -0.958 -1.622 RESID 27 (F): 0.312 ----- 0.367 -2.180 -1.309 -0.397 RESID 28 (S): -0.226 ----- -0.798 -2.627 0.671 -0.279 RESID 29 (D): 5.244 ----- -0.877 -3.097 -1.261 0.107 RESID 30 (V): 1.947 ----- 0.833 -2.335 1.932 -0.514 RESID 31 (E): -0.250 ----- 0.621 -2.229 -0.530 -0.245 RESID 32 (E): 8.578 ----- 0.408 -1.870 1.141 -0.462 RESID 33 (N): 2.706 ----- -1.046 -1.212 -2.650 0.098 RESID 34 (R): 3.220 ----- 0.758 -2.643 0.494 0.038 RESID 35 (T): 7.884 ----- -0.310 -0.429 -0.387 0.357 RESID 36 (E): 4.377 ----- 0.268 -1.403 0.315 -0.010 RESID 37 (A): 4.538 ----- -0.241 -1.238 -2.156 0.260 RESID 39 (E): 3.118 ----- 0.438 -0.698 -2.678 -0.736 RESID 40 (G): 3.609 ----- 0.871 -0.588 ----- 0.330 RESID 41 (T): 0.228 ----- 1.274 -1.029 -2.089 -0.290 RESID 42 (E): 3.317 ----- 0.017 -0.441 -2.158 0.622 RESID 43 (S): -0.102 ----- 0.739 -2.271 -0.723 0.077 RESID 86 (V): -2.874 ----- -0.062 -0.315 -1.736 -0.836 RESID 87 (K): -1.629 ----- 0.031 -0.586 -1.371 -0.410 RESID 88 (Q): -2.524 ----- -0.890 -0.623 -1.706 0.019 RESID 89 (A): -2.701 ----- -0.290 -1.228 -1.324 -1.038 RESID 90 (L): 0.668 ----- 0.066 -1.201 -0.540 0.637 RESID 91 (R): 0.088 ----- -0.341 0.650 -0.449 0.316 RESID 92 (E): -2.322 ----- 0.772 -1.194 -1.333 -0.613 RESID 93 (A): 4.240 ----- -0.288 0.183 -0.555 0.186 RESID 94 (G): -0.138 ----- 0.372 -1.258 ----- 0.752 RESID 95 (D): 4.255 ----- 0.505 8.813 -2.813 0.318 RESID 96 (E): 2.552 ----- -1.442 -1.284 -2.227 0.445 RESID 97 (F): -5.521 ----- -1.488 1.599 ----- -0.107 DATA CS_STAT_INFO N RMS: 3.185 ppm Count: 54 Average Difference: -0.972 +/- 3.061 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.738 ppm Count: 54 Average Difference: 0.004 +/- 0.745 ppm DATA CS_STAT_INFO CA RMS: 1.910 ppm Count: 54 Average Difference: 0.880 +/- 1.711 ppm DATA CS_STAT_INFO CB RMS: 1.605 ppm Count: 50 Average Difference: 1.042 +/- 1.233 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 54 Average Difference: 0.059 +/- 0.463 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.233 120.233 118.898 1.335 RESID 1 (M): C 176.466 176.466 175.664 0.802 RESID 1 (M): CA 54.999 54.999 57.126 -2.127 RESID 1 (M): CB 31.334 31.334 33.318 -1.984 RESID 1 (M): H 8.288 8.288 8.576 -0.288 RESID 2 (S): N 117.150 117.150 107.563 9.587 RESID 2 (S): C 175.585 175.585 174.441 1.144 RESID 2 (S): CA 58.221 58.221 58.034 0.187 RESID 2 (S): CB 62.221 62.221 63.380 -1.159 RESID 2 (S): H 8.191 8.191 7.798 0.393 RESID 3 (Q): N 122.952 122.952 122.743 0.209 RESID 3 (Q): C 176.703 176.703 178.271 -1.568 RESID 3 (Q): CA 55.888 55.888 58.647 -2.759 RESID 3 (Q): CB 27.445 27.445 28.580 -1.135 RESID 3 (Q): H 8.334 8.334 8.716 -0.382 RESID 4 (S): N 117.024 117.024 114.441 2.583 RESID 4 (S): C 176.059 176.059 176.252 -0.193 RESID 4 (S): CA 59.443 59.443 60.259 -0.816 RESID 4 (S): CB 61.888 61.888 62.884 -0.996 RESID 4 (S): H 8.300 8.300 8.325 -0.025 RESID 5 (N): N 122.025 122.025 119.438 2.587 RESID 5 (N): C 177.049 177.049 177.124 -0.075 RESID 5 (N): CA 55.110 55.110 55.846 -0.737 RESID 5 (N): CB 37.454 37.454 38.357 -0.903 RESID 5 (N): H 8.517 8.517 8.544 -0.027 RESID 6 (R): N 119.117 119.117 120.187 -1.070 RESID 6 (R): C 177.144 177.144 178.533 -1.389 RESID 6 (R): CA 57.366 57.366 59.878 -2.512 RESID 6 (R): CB 28.348 28.348 30.279 -1.931 RESID 6 (R): H 8.194 8.194 7.813 0.381 RESID 7 (E): N 117.987 117.987 119.237 -1.250 RESID 7 (E): C 179.178 179.178 178.962 0.216 RESID 7 (E): CA 58.332 58.332 59.195 -0.863 RESID 7 (E): CB 28.112 28.112 29.248 -1.136 RESID 7 (E): H 7.902 7.902 7.709 0.193 RESID 8 (L): N 120.359 120.359 121.624 -1.265 RESID 8 (L): C 178.161 178.161 178.243 -0.082 RESID 8 (L): CA 56.999 56.999 58.024 -1.025 RESID 8 (L): CB 40.222 40.222 42.059 -1.837 RESID 8 (L): H 7.690 7.690 7.652 0.038 RESID 9 (V): N 117.926 117.926 118.580 -0.654 RESID 9 (V): C 176.839 176.839 178.262 -1.423 RESID 9 (V): CA 66.554 66.554 66.729 -0.175 RESID 9 (V): CB 31.001 31.001 30.508 0.493 RESID 9 (V): H 7.512 7.512 7.752 -0.240 RESID 10 (V): N 117.730 117.730 120.510 -2.780 RESID 10 (V): C 178.364 178.364 178.848 -0.484 RESID 10 (V): CA 65.999 65.999 66.532 -0.533 RESID 10 (V): CB 30.112 30.112 30.624 -0.512 RESID 10 (V): H 8.254 8.254 7.189 1.065 RESID 11 (D): N 121.346 121.346 120.912 0.434 RESID 11 (D): C 177.212 177.212 179.057 -1.845 RESID 11 (D): CA 57.999 57.999 57.858 0.141 RESID 11 (D): CB 42.111 42.111 40.809 1.302 RESID 11 (D): H 8.029 8.029 8.140 -0.111 RESID 12 (F): N 120.632 120.632 120.450 0.182 RESID 12 (F): C 177.890 177.890 177.803 0.087 RESID 12 (F): CA 62.110 62.110 62.133 -0.023 RESID 12 (F): CB 38.778 38.778 38.894 -0.116 RESID 12 (F): H 8.120 8.120 8.479 -0.359 RESID 13 (L): N 117.068 117.068 119.052 -1.984 RESID 13 (L): C 179.280 179.280 179.509 -0.229 RESID 13 (L): CA 57.555 57.555 57.826 -0.271 RESID 13 (L): CB 40.222 40.222 40.745 -0.523 RESID 13 (L): H 8.770 8.770 8.771 -0.001 RESID 14 (S): N 114.398 114.398 115.861 -1.463 RESID 14 (S): C 176.941 176.941 177.112 -0.171 RESID 14 (S): CA 61.777 61.777 62.263 -0.486 RESID 14 (S): CB 60.824 60.824 63.074 -2.249 RESID 14 (S): H 8.407 8.407 8.427 -0.020 RESID 15 (Y): N 125.435 125.435 122.736 2.699 RESID 15 (Y): C 177.991 177.991 177.765 0.226 RESID 15 (Y): CA 59.274 59.274 61.811 -2.537 RESID 15 (Y): CB 36.457 36.457 38.555 -2.098 RESID 15 (Y): H 8.129 8.129 8.803 -0.674 RESID 16 (K): N 120.549 120.549 119.240 1.309 RESID 16 (K): C 180.127 180.127 179.328 0.799 RESID 16 (K): CA 56.221 56.221 58.574 -2.353 RESID 16 (K): CB 28.223 28.223 31.947 -3.724 RESID 16 (K): H 8.150 8.150 7.995 0.155 RESID 17 (L): N 118.843 118.843 119.503 -0.660 RESID 17 (L): C 179.653 179.653 178.870 0.783 RESID 17 (L): CA 57.777 57.777 57.081 0.696 RESID 17 (L): CB 39.667 39.667 41.838 -2.171 RESID 17 (L): H 8.581 8.581 8.008 0.573 RESID 18 (S): N 117.814 117.814 114.675 3.139 RESID 18 (S): C 178.297 178.297 175.901 2.396 RESID 18 (S): CA 60.492 60.492 61.408 -0.916 RESID 18 (S): CB 61.600 61.600 63.031 -1.431 RESID 18 (S): H 8.272 8.272 8.102 0.170 RESID 19 (Q): N 123.182 123.182 119.887 3.295 RESID 19 (Q): C 176.941 176.941 177.457 -0.516 RESID 19 (Q): CA 57.666 57.666 58.377 -0.711 RESID 19 (Q): CB 27.334 27.334 28.881 -1.547 RESID 19 (Q): H 7.562 7.562 7.717 -0.155 RESID 20 (K): N 116.732 116.732 117.510 -0.778 RESID 20 (K): C 175.178 175.178 176.669 -1.491 RESID 20 (K): CA 52.999 52.999 56.355 -3.356 RESID 20 (K): CB 31.445 31.445 34.342 -2.897 RESID 20 (K): H 7.114 7.114 7.812 -0.698 RESID 21 (G): N 105.804 105.804 106.604 -0.800 RESID 21 (G): C 173.652 173.652 173.144 0.508 RESID 21 (G): CA 44.210 44.210 44.924 -0.714 RESID 21 (G): H 7.451 7.451 7.768 -0.317 RESID 22 (Y): N 120.097 120.097 118.747 1.350 RESID 22 (Y): C 174.737 174.737 173.590 1.147 RESID 22 (Y): CA 54.666 54.666 57.184 -2.518 RESID 22 (Y): CB 39.667 39.667 41.737 -2.070 RESID 22 (Y): H 7.769 7.769 7.643 0.126 RESID 23 (S): N 115.275 115.275 113.891 1.384 RESID 23 (S): C 174.262 174.262 174.554 -0.292 RESID 23 (S): CA 55.888 55.888 57.454 -1.566 RESID 23 (S): CB 63.888 63.888 65.265 -1.377 RESID 23 (S): H 8.483 8.483 8.531 -0.048 RESID 24 (W): N 127.826 127.826 127.289 0.537 RESID 24 (W): C 176.669 176.669 177.110 -0.441 RESID 24 (W): CA 59.385 59.385 61.085 -1.700 RESID 24 (W): CB 29.479 29.479 29.904 -0.425 RESID 24 (W): H 8.928 8.928 9.011 -0.083 RESID 25 (S): N 111.710 111.710 112.885 -1.175 RESID 25 (S): C 174.974 174.974 173.766 1.208 RESID 25 (S): CA 59.332 59.332 59.027 0.305 RESID 25 (S): CB 61.888 61.888 63.930 -2.042 RESID 25 (S): H 8.146 8.146 7.784 0.362 RESID 26 (Q): N 119.553 119.553 119.270 0.283 RESID 26 (Q): C 175.991 175.991 174.960 1.031 RESID 26 (Q): CA 56.332 56.332 56.590 -0.258 RESID 26 (Q): CB 27.112 27.112 26.430 0.682 RESID 26 (Q): H 7.319 7.319 7.650 -0.331 RESID 27 (F): N 116.264 116.264 113.710 2.554 RESID 27 (F): C 174.635 174.635 175.898 -1.263 RESID 27 (F): CA 55.555 55.555 58.822 -3.267 RESID 27 (F): CB 38.556 38.556 37.801 0.755 RESID 27 (F): H 7.109 7.109 8.264 -1.155 RESID 28 (S): N 114.011 114.011 114.290 -0.279 RESID 28 (S): C 173.313 173.313 174.960 -1.647 RESID 28 (S): CA 56.555 56.555 60.497 -3.942 RESID 28 (S): CB 62.665 62.665 63.895 -1.230 RESID 28 (S): H 7.058 7.058 8.081 -1.023 RESID 29 (D): N 123.008 123.008 118.553 4.455 RESID 29 (D): C 175.991 175.991 177.093 -1.102 RESID 29 (D): CA 53.333 53.333 54.791 -1.458 RESID 29 (D): CB 39.889 39.889 42.891 -3.002 RESID 29 (D): H 8.220 8.220 7.774 0.446 RESID 30 (V): N 119.570 119.570 115.730 3.840 RESID 30 (V): C 175.788 175.788 174.944 0.844 RESID 30 (V): CA 61.332 61.332 65.418 -4.085 RESID 30 (V): CB 31.889 31.889 31.227 0.662 RESID 30 (V): H 7.823 7.823 8.547 -0.724 RESID 31 (E): N 124.976 124.976 116.164 8.812 RESID 31 (E): C 176.229 176.229 175.845 0.384 RESID 31 (E): CA 55.397 55.397 56.158 -0.761 RESID 31 (E): CB 28.704 28.704 31.413 -2.709 RESID 31 (E): H 8.390 8.390 8.152 0.238 RESID 32 (E): N 122.629 122.629 118.378 4.251 RESID 32 (E): C 175.788 175.788 175.785 0.003 RESID 32 (E): CA 55.444 55.444 57.961 -2.517 RESID 32 (E): CB 29.001 29.001 27.773 1.228 RESID 32 (E): H 8.307 8.307 8.818 -0.511 RESID 33 (N): N 119.996 119.996 112.999 6.997 RESID 33 (N): C 174.601 174.601 174.736 -0.135 RESID 33 (N): CA 52.555 52.555 54.595 -2.040 RESID 33 (N): CB 37.778 37.778 37.067 0.711 RESID 33 (N): H 8.386 8.386 8.203 0.183 RESID 34 (R): N 122.424 122.424 111.328 11.096 RESID 34 (R): C 176.195 176.195 177.071 -0.876 RESID 34 (R): CA 55.332 55.332 57.882 -2.550 RESID 34 (R): CB 29.334 29.334 27.040 2.294 RESID 34 (R): H 8.211 8.211 8.376 -0.165 RESID 35 (T): N 116.319 116.319 114.772 1.547 RESID 35 (T): C 174.093 174.093 175.545 -1.452 RESID 35 (T): CA 60.999 60.999 65.201 -4.202 RESID 35 (T): CB 68.887 68.887 68.959 -0.072 RESID 35 (T): H 8.143 8.143 8.105 0.038 RESID 36 (E): N 123.405 123.405 118.938 4.467 RESID 36 (E): C 175.279 175.279 174.847 0.432 RESID 36 (E): CA 55.397 55.397 56.140 -0.743 RESID 36 (E): CB 28.815 28.815 29.534 -0.719 RESID 36 (E): H 8.270 8.270 8.531 -0.261 RESID 37 (A): N 126.500 126.500 124.504 1.996 RESID 37 (A): C 175.279 175.279 175.786 -0.507 RESID 37 (A): CA 49.638 49.638 50.786 -1.148 RESID 37 (A): CB 17.074 17.074 18.940 -1.866 RESID 37 (A): H 8.170 8.170 7.900 0.270 RESID 39 (E): N 121.397 121.397 117.247 4.150 RESID 39 (E): C 176.771 176.771 175.572 1.199 RESID 39 (E): CA 55.999 55.999 56.144 -0.145 RESID 39 (E): CB 29.001 29.001 29.696 -0.695 RESID 39 (E): H 8.480 8.480 8.321 0.159 RESID 40 (G): N 110.587 110.587 109.092 1.495 RESID 40 (G): C 174.330 174.330 175.356 -1.026 RESID 40 (G): CA 44.555 44.555 45.131 -0.576 RESID 40 (G): H 8.388 8.388 8.528 -0.140 RESID 41 (T): N 113.357 113.357 110.650 2.707 RESID 41 (T): C 175.279 175.279 175.427 -0.148 RESID 41 (T): CA 61.332 61.332 63.203 -1.871 RESID 41 (T): CB 68.887 68.887 69.809 -0.922 RESID 41 (T): H 8.072 8.072 8.065 0.007 RESID 42 (E): N 123.483 123.483 118.733 4.750 RESID 42 (E): C 177.076 177.076 176.455 0.621 RESID 42 (E): CA 56.505 56.505 57.183 -0.678 RESID 42 (E): CB 28.040 28.040 30.554 -2.514 RESID 42 (E): H 8.741 8.741 8.227 0.514 RESID 43 (S): N 115.380 115.380 115.936 -0.556 RESID 43 (S): C 175.483 175.483 174.540 0.943 RESID 43 (S): CA 57.999 57.999 58.825 -0.826 RESID 43 (S): CB 62.221 62.221 63.953 -1.732 RESID 43 (S): H 8.297 8.297 8.243 0.054 RESID 86 (V): N 118.964 118.964 121.568 -2.604 RESID 86 (V): C 176.466 176.466 176.815 -0.349 RESID 86 (V): CA 64.999 64.999 65.186 -0.187 RESID 86 (V): CB 30.112 30.112 32.281 -2.169 RESID 86 (V): H 7.342 7.342 8.190 -0.848 RESID 87 (K): N 118.061 118.061 118.957 -0.896 RESID 87 (K): C 178.669 178.669 178.504 0.165 RESID 87 (K): CA 58.443 58.443 59.197 -0.754 RESID 87 (K): CB 30.778 30.778 31.561 -0.784 RESID 87 (K): H 7.312 7.312 8.493 -1.181 RESID 88 (Q): N 116.417 116.417 120.271 -3.854 RESID 88 (Q): C 177.212 177.212 177.925 -0.713 RESID 88 (Q): CA 57.888 57.888 58.597 -0.709 RESID 88 (Q): CB 26.890 26.890 28.619 -1.729 RESID 88 (Q): H 7.924 7.924 7.643 0.281 RESID 89 (A): N 120.666 120.666 122.281 -1.615 RESID 89 (A): C 179.076 179.076 179.837 -0.761 RESID 89 (A): CA 53.999 53.999 54.525 -0.526 RESID 89 (A): CB 17.113 17.113 17.245 -0.132 RESID 89 (A): H 7.605 7.605 8.184 -0.579 RESID 90 (L): N 119.883 119.883 119.970 -0.087 RESID 90 (L): C 179.178 179.178 179.032 0.146 RESID 90 (L): CA 57.332 57.332 57.914 -0.582 RESID 90 (L): CB 40.889 40.889 41.824 -0.935 RESID 90 (L): H 8.283 8.283 8.300 -0.017 RESID 91 (R): N 118.692 118.692 118.886 -0.194 RESID 91 (R): C 178.432 178.432 178.393 0.039 RESID 91 (R): CA 59.666 59.666 58.608 1.058 RESID 91 (R): CB 29.334 29.334 29.313 0.021 RESID 91 (R): H 8.011 8.011 7.435 0.576 RESID 92 (E): N 116.799 116.799 119.402 -2.603 RESID 92 (E): C 179.788 179.788 178.291 1.497 RESID 92 (E): CA 58.110 58.110 58.980 -0.870 RESID 92 (E): CB 27.890 27.890 29.618 -1.728 RESID 92 (E): H 7.802 7.802 7.877 -0.075 RESID 93 (A): N 124.583 124.583 120.160 4.423 RESID 93 (A): C 180.161 180.161 180.204 -0.043 RESID 93 (A): CA 54.290 54.290 53.989 0.301 RESID 93 (A): CB 18.071 18.071 19.127 -1.056 RESID 93 (A): H 8.795 8.795 8.289 0.506 RESID 94 (G): N 107.341 107.341 107.944 -0.603 RESID 94 (G): C 175.673 175.673 175.224 0.449 RESID 94 (G): CA 46.333 46.333 46.913 -0.580 RESID 94 (G): H 8.949 8.949 8.119 0.830 RESID 95 (D): N 122.494 122.494 118.307 4.187 RESID 95 (D): C 175.822 175.822 176.286 -0.464 RESID 95 (D): CA 62.448 62.448 54.059 8.389 RESID 95 (D): CB 38.604 38.604 40.528 -1.924 RESID 95 (D): H 8.129 8.129 7.492 0.636 RESID 96 (E): N 123.198 123.198 119.523 3.675 RESID 96 (E): C 177.367 177.367 176.329 1.038 RESID 96 (E): CA 57.391 57.391 58.722 -1.331 RESID 96 (E): CB 27.929 27.929 30.422 -2.493 RESID 96 (E): H 8.691 8.691 7.920 0.771 RESID 97 (F): N 113.232 113.232 119.290 -6.058 RESID 97 (F): C 175.163 175.163 176.677 -1.514 RESID 97 (F): CA 61.888 61.888 60.617 1.271 RESID 97 (F): H 7.939 7.939 7.705 0.234 N HA C CA CB H RESID 2 (S): 9.587 ----- 1.144 0.187 -1.159 0.393 RESID 3 (Q): 0.209 ----- -1.568 -2.759 -1.135 -0.382 RESID 4 (S): 2.583 ----- -0.193 -0.816 -0.996 -0.025 RESID 5 (N): 2.587 ----- -0.075 -0.737 -0.903 -0.027 RESID 6 (R): -1.070 ----- -1.389 -2.512 -1.931 0.381 RESID 7 (E): -1.250 ----- 0.216 -0.863 -1.136 0.193 RESID 8 (L): -1.265 ----- -0.082 -1.025 -1.837 0.038 RESID 9 (V): -0.654 ----- -1.423 -0.175 0.493 -0.240 RESID 10 (V): -2.780 ----- -0.484 -0.533 -0.512 1.065 RESID 11 (D): 0.434 ----- -1.845 0.141 1.302 -0.111 RESID 12 (F): 0.182 ----- 0.087 -0.023 -0.116 -0.359 RESID 13 (L): -1.984 ----- -0.229 -0.271 -0.523 -0.001 RESID 14 (S): -1.463 ----- -0.171 -0.486 -2.249 -0.020 RESID 15 (Y): 2.699 ----- 0.226 -2.537 -2.098 -0.674 RESID 16 (K): 1.309 ----- 0.799 -2.353 -3.724 0.155 RESID 17 (L): -0.660 ----- 0.783 0.696 -2.171 0.573 RESID 18 (S): 3.139 ----- 2.396 -0.916 -1.431 0.170 RESID 19 (Q): 3.295 ----- -0.516 -0.711 -1.547 -0.155 RESID 20 (K): -0.778 ----- -1.491 -3.356 -2.897 -0.698 RESID 21 (G): -0.800 ----- 0.508 -0.714 ----- -0.317 RESID 22 (Y): 1.350 ----- 1.147 -2.518 -2.070 0.126 RESID 23 (S): 1.384 ----- -0.292 -1.566 -1.377 -0.048 RESID 24 (W): 0.537 ----- -0.441 -1.700 -0.425 -0.083 RESID 25 (S): -1.175 ----- 1.208 0.305 -2.042 0.362 RESID 26 (Q): 0.283 ----- 1.031 -0.258 0.682 -0.331 RESID 27 (F): 2.554 ----- -1.263 -3.267 0.755 -1.155 RESID 28 (S): -0.279 ----- -1.647 -3.942 -1.230 -1.023 RESID 29 (D): 4.455 ----- -1.102 -1.458 -3.002 0.446 RESID 30 (V): 3.840 ----- 0.844 -4.085 0.662 -0.724 RESID 31 (E): 8.812 ----- 0.384 -0.761 -2.709 0.238 RESID 32 (E): 4.251 ----- 0.003 -2.517 1.228 -0.511 RESID 33 (N): 6.997 ----- -0.135 -2.040 0.711 0.183 RESID 34 (R): 11.096 ----- -0.876 -2.550 2.294 -0.165 RESID 35 (T): 1.547 ----- -1.452 -4.202 -0.072 0.038 RESID 36 (E): 4.467 ----- 0.432 -0.743 -0.719 -0.261 RESID 37 (A): 1.996 ----- -0.507 -1.148 -1.866 0.270 RESID 39 (E): 4.150 ----- 1.199 -0.145 -0.695 0.159 RESID 40 (G): 1.495 ----- -1.026 -0.576 ----- -0.140 RESID 41 (T): 2.707 ----- -0.148 -1.871 -0.922 0.007 RESID 42 (E): 4.750 ----- 0.621 -0.678 -2.514 0.514 RESID 43 (S): -0.556 ----- 0.943 -0.826 -1.732 0.054 RESID 86 (V): -2.604 ----- -0.349 -0.187 -2.169 -0.848 RESID 87 (K): -0.896 ----- 0.165 -0.754 -0.784 -1.181 RESID 88 (Q): -3.854 ----- -0.713 -0.709 -1.729 0.281 RESID 89 (A): -1.615 ----- -0.761 -0.526 -0.132 -0.579 RESID 90 (L): -0.087 ----- 0.146 -0.582 -0.935 -0.017 RESID 91 (R): -0.194 ----- 0.039 1.058 0.021 0.576 RESID 92 (E): -2.603 ----- 1.497 -0.870 -1.728 -0.075 RESID 93 (A): 4.423 ----- -0.043 0.301 -1.056 0.506 RESID 94 (G): -0.603 ----- 0.449 -0.580 ----- 0.830 RESID 95 (D): 4.187 ----- -0.464 8.389 -1.924 0.636 RESID 96 (E): 3.675 ----- 1.038 -1.331 -2.493 0.771 RESID 97 (F): -6.058 ----- -1.514 1.271 ----- 0.234 DATA CS_STAT_INFO N RMS: 3.515 ppm Count: 54 Average Difference: -1.353 +/- 3.275 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.932 ppm Count: 54 Average Difference: 0.076 +/- 0.938 ppm DATA CS_STAT_INFO CA RMS: 2.039 ppm Count: 54 Average Difference: 0.981 +/- 1.804 ppm DATA CS_STAT_INFO CB RMS: 1.644 ppm Count: 50 Average Difference: 1.091 +/- 1.243 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 54 Average Difference: 0.023 +/- 0.483 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.233 120.233 118.704 1.529 RESID 1 (M): C 176.466 176.466 176.630 -0.164 RESID 1 (M): CA 54.999 54.999 57.959 -2.961 RESID 1 (M): CB 31.334 31.334 33.395 -2.062 RESID 1 (M): H 8.288 8.288 8.672 -0.384 RESID 2 (S): N 117.150 117.150 108.680 8.470 RESID 2 (S): C 175.585 175.585 175.214 0.371 RESID 2 (S): CA 58.221 58.221 57.802 0.419 RESID 2 (S): CB 62.221 62.221 63.474 -1.254 RESID 2 (S): H 8.191 8.191 7.835 0.356 RESID 3 (Q): N 122.952 122.952 123.049 -0.097 RESID 3 (Q): C 176.703 176.703 177.866 -1.163 RESID 3 (Q): CA 55.888 55.888 59.459 -3.571 RESID 3 (Q): CB 27.445 27.445 28.615 -1.170 RESID 3 (Q): H 8.334 8.334 8.441 -0.107 RESID 4 (S): N 117.024 117.024 115.724 1.300 RESID 4 (S): C 176.059 176.059 176.331 -0.272 RESID 4 (S): CA 59.443 59.443 60.531 -1.088 RESID 4 (S): CB 61.888 61.888 62.265 -0.377 RESID 4 (S): H 8.300 8.300 8.748 -0.448 RESID 5 (N): N 122.025 122.025 120.174 1.851 RESID 5 (N): C 177.049 177.049 177.590 -0.541 RESID 5 (N): CA 55.110 55.110 56.564 -1.454 RESID 5 (N): CB 37.454 37.454 38.442 -0.988 RESID 5 (N): H 8.517 8.517 8.635 -0.118 RESID 6 (R): N 119.117 119.117 120.254 -1.137 RESID 6 (R): C 177.144 177.144 178.518 -1.374 RESID 6 (R): CA 57.366 57.366 59.487 -2.121 RESID 6 (R): CB 28.348 28.348 30.094 -1.746 RESID 6 (R): H 8.194 8.194 7.932 0.262 RESID 7 (E): N 117.987 117.987 119.538 -1.551 RESID 7 (E): C 179.178 179.178 179.182 -0.004 RESID 7 (E): CA 58.332 58.332 59.441 -1.109 RESID 7 (E): CB 28.112 28.112 29.273 -1.161 RESID 7 (E): H 7.902 7.902 7.853 0.049 RESID 8 (L): N 120.359 120.359 121.665 -1.306 RESID 8 (L): C 178.161 178.161 178.696 -0.535 RESID 8 (L): CA 56.999 56.999 58.656 -1.657 RESID 8 (L): CB 40.222 40.222 42.144 -1.922 RESID 8 (L): H 7.690 7.690 8.672 -0.982 RESID 9 (V): N 117.926 117.926 119.122 -1.196 RESID 9 (V): C 176.839 176.839 177.878 -1.039 RESID 9 (V): CA 66.554 66.554 67.608 -1.054 RESID 9 (V): CB 31.001 31.001 31.832 -0.831 RESID 9 (V): H 7.512 7.512 7.816 -0.304 RESID 10 (V): N 117.730 117.730 119.534 -1.804 RESID 10 (V): C 178.364 178.364 177.507 0.857 RESID 10 (V): CA 65.999 65.999 67.321 -1.322 RESID 10 (V): CB 30.112 30.112 31.292 -1.180 RESID 10 (V): H 8.254 8.254 7.755 0.499 RESID 11 (D): N 121.346 121.346 120.906 0.440 RESID 11 (D): C 177.212 177.212 178.367 -1.155 RESID 11 (D): CA 57.999 57.999 57.970 0.029 RESID 11 (D): CB 42.111 42.111 40.993 1.118 RESID 11 (D): H 8.029 8.029 8.576 -0.547 RESID 12 (F): N 120.632 120.632 120.730 -0.098 RESID 12 (F): C 177.890 177.890 177.431 0.459 RESID 12 (F): CA 62.110 62.110 60.887 1.223 RESID 12 (F): CB 38.778 38.778 39.316 -0.538 RESID 12 (F): H 8.120 8.120 7.699 0.421 RESID 13 (L): N 117.068 117.068 121.087 -4.019 RESID 13 (L): C 179.280 179.280 179.000 0.280 RESID 13 (L): CA 57.555 57.555 58.238 -0.683 RESID 13 (L): CB 40.222 40.222 40.608 -0.387 RESID 13 (L): H 8.770 8.770 8.382 0.388 RESID 14 (S): N 114.398 114.398 114.222 0.176 RESID 14 (S): C 176.941 176.941 176.595 0.346 RESID 14 (S): CA 61.777 61.777 61.864 -0.087 RESID 14 (S): CB 60.824 60.824 62.948 -2.124 RESID 14 (S): H 8.407 8.407 8.466 -0.059 RESID 15 (Y): N 125.435 125.435 122.496 2.939 RESID 15 (Y): C 177.991 177.991 177.262 0.729 RESID 15 (Y): CA 59.274 59.274 61.229 -1.955 RESID 15 (Y): CB 36.457 36.457 38.143 -1.686 RESID 15 (Y): H 8.129 8.129 7.334 0.795 RESID 16 (K): N 120.549 120.549 119.292 1.257 RESID 16 (K): C 180.127 180.127 179.417 0.710 RESID 16 (K): CA 56.221 56.221 58.537 -2.316 RESID 16 (K): CB 28.223 28.223 32.164 -3.941 RESID 16 (K): H 8.150 8.150 7.496 0.654 RESID 17 (L): N 118.843 118.843 119.773 -0.930 RESID 17 (L): C 179.653 179.653 178.409 1.244 RESID 17 (L): CA 57.777 57.777 57.283 0.494 RESID 17 (L): CB 39.667 39.667 41.729 -2.062 RESID 17 (L): H 8.581 8.581 8.438 0.143 RESID 18 (S): N 117.814 117.814 114.885 2.929 RESID 18 (S): C 178.297 178.297 176.305 1.992 RESID 18 (S): CA 60.492 60.492 61.120 -0.628 RESID 18 (S): CB 61.600 61.600 62.585 -0.985 RESID 18 (S): H 8.272 8.272 8.052 0.220 RESID 19 (Q): N 123.182 123.182 119.798 3.384 RESID 19 (Q): C 176.941 176.941 177.811 -0.870 RESID 19 (Q): CA 57.666 57.666 58.031 -0.365 RESID 19 (Q): CB 27.334 27.334 28.745 -1.411 RESID 19 (Q): H 7.562 7.562 7.546 0.016 RESID 20 (K): N 116.732 116.732 117.848 -1.116 RESID 20 (K): C 175.178 175.178 176.535 -1.357 RESID 20 (K): CA 52.999 52.999 56.271 -3.272 RESID 20 (K): CB 31.445 31.445 33.088 -1.643 RESID 20 (K): H 7.114 7.114 7.598 -0.484 RESID 21 (G): N 105.804 105.804 105.511 0.293 RESID 21 (G): C 173.652 173.652 173.983 -0.331 RESID 21 (G): CA 44.210 44.210 45.032 -0.822 RESID 21 (G): H 7.451 7.451 7.528 -0.077 RESID 22 (Y): N 120.097 120.097 120.305 -0.208 RESID 22 (Y): C 174.737 174.737 173.160 1.577 RESID 22 (Y): CA 54.666 54.666 57.444 -2.778 RESID 22 (Y): CB 39.667 39.667 41.060 -1.393 RESID 22 (Y): H 7.769 7.769 7.695 0.074 RESID 23 (S): N 115.275 115.275 119.996 -4.721 RESID 23 (S): C 174.262 174.262 173.822 0.440 RESID 23 (S): CA 55.888 55.888 57.023 -1.135 RESID 23 (S): CB 63.888 63.888 65.624 -1.736 RESID 23 (S): H 8.483 8.483 8.272 0.211 RESID 24 (W): N 127.826 127.826 125.084 2.742 RESID 24 (W): C 176.669 176.669 175.845 0.824 RESID 24 (W): CA 59.385 59.385 60.058 -0.673 RESID 24 (W): CB 29.479 29.479 29.532 -0.053 RESID 24 (W): H 8.928 8.928 8.642 0.286 RESID 25 (S): N 111.710 111.710 112.162 -0.452 RESID 25 (S): C 174.974 174.974 174.137 0.837 RESID 25 (S): CA 59.332 59.332 59.239 0.093 RESID 25 (S): CB 61.888 61.888 63.954 -2.066 RESID 25 (S): H 8.146 8.146 8.005 0.141 RESID 26 (Q): N 119.553 119.553 119.173 0.380 RESID 26 (Q): C 175.991 175.991 175.490 0.501 RESID 26 (Q): CA 56.332 56.332 56.579 -0.247 RESID 26 (Q): CB 27.112 27.112 26.497 0.615 RESID 26 (Q): H 7.319 7.319 7.626 -0.307 RESID 27 (F): N 116.264 116.264 113.995 2.269 RESID 27 (F): C 174.635 174.635 174.510 0.125 RESID 27 (F): CA 55.555 55.555 59.593 -4.038 RESID 27 (F): CB 38.556 38.556 36.708 1.848 RESID 27 (F): H 7.109 7.109 7.769 -0.660 RESID 28 (S): N 114.011 114.011 112.742 1.269 RESID 28 (S): C 173.313 173.313 173.786 -0.473 RESID 28 (S): CA 56.555 56.555 58.021 -1.466 RESID 28 (S): CB 62.665 62.665 64.305 -1.640 RESID 28 (S): H 7.058 7.058 8.105 -1.047 RESID 29 (D): N 123.008 123.008 121.713 1.295 RESID 29 (D): C 175.991 175.991 175.639 0.352 RESID 29 (D): CA 53.333 53.333 55.409 -2.076 RESID 29 (D): CB 39.889 39.889 41.623 -1.734 RESID 29 (D): H 8.220 8.220 7.987 0.233 RESID 30 (V): N 119.570 119.570 119.967 -0.397 RESID 30 (V): C 175.788 175.788 177.206 -1.418 RESID 30 (V): CA 61.332 61.332 64.668 -3.336 RESID 30 (V): CB 31.889 31.889 32.055 -0.166 RESID 30 (V): H 7.823 7.823 8.310 -0.487 RESID 31 (E): N 124.976 124.976 119.349 5.627 RESID 31 (E): C 176.229 176.229 177.359 -1.130 RESID 31 (E): CA 55.397 55.397 58.330 -2.933 RESID 31 (E): CB 28.704 28.704 29.477 -0.773 RESID 31 (E): H 8.390 8.390 8.289 0.101 RESID 32 (E): N 122.629 122.629 118.785 3.844 RESID 32 (E): C 175.788 175.788 177.024 -1.236 RESID 32 (E): CA 55.444 55.444 57.924 -2.480 RESID 32 (E): CB 29.001 29.001 30.284 -1.282 RESID 32 (E): H 8.307 8.307 7.584 0.723 RESID 33 (N): N 119.996 119.996 116.538 3.458 RESID 33 (N): C 174.601 174.601 175.266 -0.665 RESID 33 (N): CA 52.555 52.555 53.879 -1.324 RESID 33 (N): CB 37.778 37.778 37.975 -0.197 RESID 33 (N): H 8.386 8.386 8.029 0.357 RESID 34 (R): N 122.424 122.424 122.025 0.399 RESID 34 (R): C 176.195 176.195 175.983 0.212 RESID 34 (R): CA 55.332 55.332 56.931 -1.599 RESID 34 (R): CB 29.334 29.334 30.890 -1.556 RESID 34 (R): H 8.211 8.211 8.362 -0.151 RESID 35 (T): N 116.319 116.319 114.760 1.559 RESID 35 (T): C 174.093 174.093 173.739 0.354 RESID 35 (T): CA 60.999 60.999 62.431 -1.432 RESID 35 (T): CB 68.887 68.887 68.915 -0.028 RESID 35 (T): H 8.143 8.143 8.056 0.087 RESID 36 (E): N 123.405 123.405 121.509 1.896 RESID 36 (E): C 175.279 175.279 174.433 0.846 RESID 36 (E): CA 55.397 55.397 55.763 -0.366 RESID 36 (E): CB 28.815 28.815 30.107 -1.292 RESID 36 (E): H 8.270 8.270 7.919 0.351 RESID 37 (A): N 126.500 126.500 122.826 3.674 RESID 37 (A): C 175.279 175.279 175.108 0.171 RESID 37 (A): CA 49.638 49.638 49.235 0.403 RESID 37 (A): CB 17.074 17.074 19.113 -2.039 RESID 37 (A): H 8.170 8.170 7.679 0.491 RESID 39 (E): N 121.397 121.397 124.626 -3.229 RESID 39 (E): C 176.771 176.771 176.675 0.096 RESID 39 (E): CA 55.999 55.999 57.074 -1.075 RESID 39 (E): CB 29.001 29.001 30.359 -1.358 RESID 39 (E): H 8.480 8.480 8.302 0.178 RESID 40 (G): N 110.587 110.587 106.123 4.464 RESID 40 (G): C 174.330 174.330 174.382 -0.052 RESID 40 (G): CA 44.555 44.555 45.010 -0.455 RESID 40 (G): H 8.388 8.388 8.048 0.340 RESID 41 (T): N 113.357 113.357 113.232 0.125 RESID 41 (T): C 175.279 175.279 174.038 1.241 RESID 41 (T): CA 61.332 61.332 63.659 -2.327 RESID 41 (T): CB 68.887 68.887 69.115 -0.229 RESID 41 (T): H 8.072 8.072 7.964 0.108 RESID 42 (E): N 123.483 123.483 120.028 3.455 RESID 42 (E): C 177.076 177.076 176.074 1.002 RESID 42 (E): CA 56.505 56.505 57.017 -0.512 RESID 42 (E): CB 28.040 28.040 29.234 -1.194 RESID 42 (E): H 8.741 8.741 8.356 0.385 RESID 43 (S): N 115.380 115.380 117.819 -2.439 RESID 43 (S): C 175.483 175.483 174.906 0.577 RESID 43 (S): CA 57.999 57.999 61.480 -3.481 RESID 43 (S): CB 62.221 62.221 63.685 -1.464 RESID 43 (S): H 8.297 8.297 8.598 -0.301 RESID 86 (V): N 118.964 118.964 121.904 -2.940 RESID 86 (V): C 176.466 176.466 176.636 -0.170 RESID 86 (V): CA 64.999 64.999 64.794 0.205 RESID 86 (V): CB 30.112 30.112 31.953 -1.841 RESID 86 (V): H 7.342 7.342 8.453 -1.111 RESID 87 (K): N 118.061 118.061 118.964 -0.903 RESID 87 (K): C 178.669 178.669 178.966 -0.297 RESID 87 (K): CA 58.443 58.443 59.564 -1.121 RESID 87 (K): CB 30.778 30.778 32.395 -1.617 RESID 87 (K): H 7.312 7.312 8.038 -0.726 RESID 88 (Q): N 116.417 116.417 118.468 -2.051 RESID 88 (Q): C 177.212 177.212 178.361 -1.149 RESID 88 (Q): CA 57.888 57.888 58.132 -0.244 RESID 88 (Q): CB 26.890 26.890 28.664 -1.774 RESID 88 (Q): H 7.924 7.924 7.691 0.233 RESID 89 (A): N 120.666 120.666 122.890 -2.224 RESID 89 (A): C 179.076 179.076 179.514 -0.438 RESID 89 (A): CA 53.999 53.999 54.967 -0.968 RESID 89 (A): CB 17.113 17.113 17.960 -0.847 RESID 89 (A): H 7.605 7.605 8.608 -1.003 RESID 90 (L): N 119.883 119.883 118.028 1.855 RESID 90 (L): C 179.178 179.178 179.154 0.024 RESID 90 (L): CA 57.332 57.332 57.757 -0.425 RESID 90 (L): CB 40.889 40.889 41.888 -0.999 RESID 90 (L): H 8.283 8.283 8.011 0.272 RESID 91 (R): N 118.692 118.692 119.746 -1.054 RESID 91 (R): C 178.432 178.432 178.938 -0.506 RESID 91 (R): CA 59.666 59.666 59.916 -0.251 RESID 91 (R): CB 29.334 29.334 29.968 -0.634 RESID 91 (R): H 8.011 8.011 7.451 0.560 RESID 92 (E): N 116.799 116.799 117.870 -1.071 RESID 92 (E): C 179.788 179.788 178.605 1.183 RESID 92 (E): CA 58.110 58.110 58.451 -0.341 RESID 92 (E): CB 27.890 27.890 29.666 -1.776 RESID 92 (E): H 7.802 7.802 7.557 0.245 RESID 93 (A): N 124.583 124.583 121.914 2.669 RESID 93 (A): C 180.161 180.161 179.906 0.255 RESID 93 (A): CA 54.290 54.290 54.632 -0.342 RESID 93 (A): CB 18.071 18.071 18.733 -0.662 RESID 93 (A): H 8.795 8.795 7.795 1.000 RESID 94 (G): N 107.341 107.341 105.969 1.372 RESID 94 (G): C 175.673 175.673 175.127 0.546 RESID 94 (G): CA 46.333 46.333 47.025 -0.692 RESID 94 (G): H 8.949 8.949 8.437 0.512 RESID 95 (D): N 122.494 122.494 118.747 3.747 RESID 95 (D): C 175.822 175.822 176.100 -0.278 RESID 95 (D): CA 62.448 62.448 54.894 7.554 RESID 95 (D): CB 38.604 38.604 40.641 -2.037 RESID 95 (D): H 8.129 8.129 7.710 0.419 RESID 96 (E): N 123.198 123.198 120.363 2.835 RESID 96 (E): C 177.367 177.367 176.632 0.735 RESID 96 (E): CA 57.391 57.391 57.576 -0.185 RESID 96 (E): CB 27.929 27.929 30.683 -2.754 RESID 96 (E): H 8.691 8.691 7.920 0.771 RESID 97 (F): N 113.232 113.232 113.916 -0.684 RESID 97 (F): C 175.163 175.163 174.481 0.682 RESID 97 (F): CA 61.888 61.888 58.399 3.489 RESID 97 (F): H 7.939 7.939 7.879 0.060 N HA C CA CB H RESID 2 (S): 8.470 ----- 0.371 0.419 -1.254 0.356 RESID 3 (Q): -0.097 ----- -1.163 -3.571 -1.170 -0.107 RESID 4 (S): 1.300 ----- -0.272 -1.088 -0.377 -0.448 RESID 5 (N): 1.851 ----- -0.541 -1.454 -0.988 -0.118 RESID 6 (R): -1.137 ----- -1.374 -2.121 -1.746 0.262 RESID 7 (E): -1.551 ----- -0.004 -1.109 -1.161 0.049 RESID 8 (L): -1.306 ----- -0.535 -1.657 -1.922 -0.982 RESID 9 (V): -1.196 ----- -1.039 -1.054 -0.831 -0.304 RESID 10 (V): -1.804 ----- 0.857 -1.322 -1.180 0.499 RESID 11 (D): 0.440 ----- -1.155 0.029 1.118 -0.547 RESID 12 (F): -0.098 ----- 0.459 1.223 -0.538 0.421 RESID 13 (L): -4.019 ----- 0.280 -0.683 -0.387 0.388 RESID 14 (S): 0.176 ----- 0.346 -0.087 -2.124 -0.059 RESID 15 (Y): 2.939 ----- 0.729 -1.955 -1.686 0.795 RESID 16 (K): 1.257 ----- 0.710 -2.316 -3.941 0.654 RESID 17 (L): -0.930 ----- 1.244 0.494 -2.062 0.143 RESID 18 (S): 2.929 ----- 1.992 -0.628 -0.985 0.220 RESID 19 (Q): 3.384 ----- -0.870 -0.365 -1.411 0.016 RESID 20 (K): -1.116 ----- -1.357 -3.272 -1.643 -0.484 RESID 21 (G): 0.293 ----- -0.331 -0.822 ----- -0.077 RESID 22 (Y): -0.208 ----- 1.577 -2.778 -1.393 0.074 RESID 23 (S): -4.721 ----- 0.440 -1.135 -1.736 0.211 RESID 24 (W): 2.742 ----- 0.824 -0.673 -0.053 0.286 RESID 25 (S): -0.452 ----- 0.837 0.093 -2.066 0.141 RESID 26 (Q): 0.380 ----- 0.501 -0.247 0.615 -0.307 RESID 27 (F): 2.269 ----- 0.125 -4.038 1.848 -0.660 RESID 28 (S): 1.269 ----- -0.473 -1.466 -1.640 -1.047 RESID 29 (D): 1.295 ----- 0.352 -2.076 -1.734 0.233 RESID 30 (V): -0.397 ----- -1.418 -3.336 -0.166 -0.487 RESID 31 (E): 5.627 ----- -1.130 -2.933 -0.773 0.101 RESID 32 (E): 3.844 ----- -1.236 -2.480 -1.282 0.723 RESID 33 (N): 3.458 ----- -0.665 -1.324 -0.197 0.357 RESID 34 (R): 0.399 ----- 0.212 -1.599 -1.556 -0.151 RESID 35 (T): 1.559 ----- 0.354 -1.432 -0.028 0.087 RESID 36 (E): 1.896 ----- 0.846 -0.366 -1.292 0.351 RESID 37 (A): 3.674 ----- 0.171 0.403 -2.039 0.491 RESID 39 (E): -3.229 ----- 0.096 -1.075 -1.358 0.178 RESID 40 (G): 4.464 ----- -0.052 -0.455 ----- 0.340 RESID 41 (T): 0.125 ----- 1.241 -2.327 -0.229 0.108 RESID 42 (E): 3.455 ----- 1.002 -0.512 -1.194 0.385 RESID 43 (S): -2.439 ----- 0.577 -3.481 -1.464 -0.301 RESID 86 (V): -2.940 ----- -0.170 0.205 -1.841 -1.111 RESID 87 (K): -0.903 ----- -0.297 -1.121 -1.617 -0.726 RESID 88 (Q): -2.051 ----- -1.149 -0.244 -1.774 0.233 RESID 89 (A): -2.224 ----- -0.438 -0.968 -0.847 -1.003 RESID 90 (L): 1.855 ----- 0.024 -0.425 -0.999 0.272 RESID 91 (R): -1.054 ----- -0.506 -0.251 -0.634 0.560 RESID 92 (E): -1.071 ----- 1.183 -0.341 -1.776 0.245 RESID 93 (A): 2.669 ----- 0.255 -0.342 -0.662 1.000 RESID 94 (G): 1.372 ----- 0.546 -0.692 ----- 0.512 RESID 95 (D): 3.747 ----- -0.278 7.554 -2.037 0.419 RESID 96 (E): 2.835 ----- 0.735 -0.185 -2.754 0.771 RESID 97 (F): -0.684 ----- 0.682 3.489 ----- 0.060 DATA CS_STAT_INFO N RMS: 2.579 ppm Count: 54 Average Difference: -0.701 +/- 2.505 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.809 ppm Count: 54 Average Difference: -0.055 +/- 0.815 ppm DATA CS_STAT_INFO CA RMS: 2.001 ppm Count: 54 Average Difference: 0.942 +/- 1.782 ppm DATA CS_STAT_INFO CB RMS: 1.512 ppm Count: 50 Average Difference: 1.181 +/- 0.954 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 54 Average Difference: -0.049 +/- 0.487 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.233 120.233 119.345 0.888 RESID 1 (M): C 176.466 176.466 175.171 1.295 RESID 1 (M): CA 54.999 54.999 57.740 -2.741 RESID 1 (M): CB 31.334 31.334 32.388 -1.054 RESID 1 (M): H 8.288 8.288 8.701 -0.413 RESID 2 (S): N 117.150 117.150 110.071 7.079 RESID 2 (S): C 175.585 175.585 174.141 1.444 RESID 2 (S): CA 58.221 58.221 57.778 0.443 RESID 2 (S): CB 62.221 62.221 64.631 -2.410 RESID 2 (S): H 8.191 8.191 8.171 0.020 RESID 3 (Q): N 122.952 122.952 123.261 -0.309 RESID 3 (Q): C 176.703 176.703 177.701 -0.998 RESID 3 (Q): CA 55.888 55.888 58.520 -2.632 RESID 3 (Q): CB 27.445 27.445 28.671 -1.226 RESID 3 (Q): H 8.334 8.334 8.841 -0.507 RESID 4 (S): N 117.024 117.024 113.450 3.574 RESID 4 (S): C 176.059 176.059 176.439 -0.380 RESID 4 (S): CA 59.443 59.443 60.441 -0.998 RESID 4 (S): CB 61.888 61.888 62.794 -0.905 RESID 4 (S): H 8.300 8.300 8.482 -0.182 RESID 5 (N): N 122.025 122.025 119.377 2.648 RESID 5 (N): C 177.049 177.049 177.421 -0.372 RESID 5 (N): CA 55.110 55.110 55.447 -0.337 RESID 5 (N): CB 37.454 37.454 38.118 -0.664 RESID 5 (N): H 8.517 8.517 8.400 0.117 RESID 6 (R): N 119.117 119.117 121.415 -2.298 RESID 6 (R): C 177.144 177.144 178.107 -0.963 RESID 6 (R): CA 57.366 57.366 59.657 -2.291 RESID 6 (R): CB 28.348 28.348 30.095 -1.747 RESID 6 (R): H 8.194 8.194 8.011 0.183 RESID 7 (E): N 117.987 117.987 119.131 -1.144 RESID 7 (E): C 179.178 179.178 178.548 0.630 RESID 7 (E): CA 58.332 58.332 60.178 -1.846 RESID 7 (E): CB 28.112 28.112 29.247 -1.135 RESID 7 (E): H 7.902 7.902 7.883 0.019 RESID 8 (L): N 120.359 120.359 120.042 0.317 RESID 8 (L): C 178.161 178.161 178.793 -0.632 RESID 8 (L): CA 56.999 56.999 57.832 -0.833 RESID 8 (L): CB 40.222 40.222 42.094 -1.872 RESID 8 (L): H 7.690 7.690 7.594 0.096 RESID 9 (V): N 117.926 117.926 119.542 -1.616 RESID 9 (V): C 176.839 176.839 178.439 -1.600 RESID 9 (V): CA 66.554 66.554 66.486 0.069 RESID 9 (V): CB 31.001 31.001 31.148 -0.147 RESID 9 (V): H 7.512 7.512 7.770 -0.258 RESID 10 (V): N 117.730 117.730 120.854 -3.124 RESID 10 (V): C 178.364 178.364 178.184 0.180 RESID 10 (V): CA 65.999 65.999 66.708 -0.709 RESID 10 (V): CB 30.112 30.112 30.692 -0.580 RESID 10 (V): H 8.254 8.254 8.679 -0.425 RESID 11 (D): N 121.346 121.346 120.806 0.540 RESID 11 (D): C 177.212 177.212 178.632 -1.420 RESID 11 (D): CA 57.999 57.999 57.242 0.757 RESID 11 (D): CB 42.111 42.111 40.730 1.381 RESID 11 (D): H 8.029 8.029 8.378 -0.349 RESID 12 (F): N 120.632 120.632 119.203 1.429 RESID 12 (F): C 177.890 177.890 177.874 0.016 RESID 12 (F): CA 62.110 62.110 61.245 0.865 RESID 12 (F): CB 38.778 38.778 38.712 0.066 RESID 12 (F): H 8.120 8.120 7.816 0.304 RESID 13 (L): N 117.068 117.068 120.222 -3.154 RESID 13 (L): C 179.280 179.280 179.306 -0.026 RESID 13 (L): CA 57.555 57.555 58.501 -0.946 RESID 13 (L): CB 40.222 40.222 41.870 -1.648 RESID 13 (L): H 8.770 8.770 8.808 -0.038 RESID 14 (S): N 114.398 114.398 114.711 -0.313 RESID 14 (S): C 176.941 176.941 176.812 0.129 RESID 14 (S): CA 61.777 61.777 62.030 -0.253 RESID 14 (S): CB 60.824 60.824 63.030 -2.206 RESID 14 (S): H 8.407 8.407 8.745 -0.338 RESID 15 (Y): N 125.435 125.435 123.631 1.804 RESID 15 (Y): C 177.991 177.991 177.588 0.403 RESID 15 (Y): CA 59.274 59.274 61.757 -2.483 RESID 15 (Y): CB 36.457 36.457 38.537 -2.080 RESID 15 (Y): H 8.129 8.129 7.883 0.246 RESID 16 (K): N 120.549 120.549 120.169 0.380 RESID 16 (K): C 180.127 180.127 179.429 0.698 RESID 16 (K): CA 56.221 56.221 58.313 -2.092 RESID 16 (K): CB 28.223 28.223 32.228 -4.005 RESID 16 (K): H 8.150 8.150 7.976 0.174 RESID 17 (L): N 118.843 118.843 119.882 -1.039 RESID 17 (L): C 179.653 179.653 178.289 1.364 RESID 17 (L): CA 57.777 57.777 57.477 0.300 RESID 17 (L): CB 39.667 39.667 42.009 -2.342 RESID 17 (L): H 8.581 8.581 8.327 0.254 RESID 18 (S): N 117.814 117.814 114.231 3.583 RESID 18 (S): C 178.297 178.297 176.169 2.128 RESID 18 (S): CA 60.492 60.492 61.731 -1.239 RESID 18 (S): CB 61.600 61.600 62.993 -1.393 RESID 18 (S): H 8.272 8.272 8.078 0.194 RESID 19 (Q): N 123.182 123.182 118.893 4.289 RESID 19 (Q): C 176.941 176.941 177.578 -0.637 RESID 19 (Q): CA 57.666 57.666 58.292 -0.626 RESID 19 (Q): CB 27.334 27.334 28.544 -1.210 RESID 19 (Q): H 7.562 7.562 7.789 -0.227 RESID 20 (K): N 116.732 116.732 117.250 -0.518 RESID 20 (K): C 175.178 175.178 177.205 -2.027 RESID 20 (K): CA 52.999 52.999 56.090 -3.091 RESID 20 (K): CB 31.445 31.445 33.013 -1.568 RESID 20 (K): H 7.114 7.114 7.549 -0.435 RESID 21 (G): N 105.804 105.804 106.043 -0.239 RESID 21 (G): C 173.652 173.652 173.670 -0.018 RESID 21 (G): CA 44.210 44.210 44.904 -0.694 RESID 21 (G): H 7.451 7.451 7.606 -0.155 RESID 22 (Y): N 120.097 120.097 116.850 3.247 RESID 22 (Y): C 174.737 174.737 173.189 1.548 RESID 22 (Y): CA 54.666 54.666 56.048 -1.382 RESID 22 (Y): CB 39.667 39.667 39.438 0.229 RESID 22 (Y): H 7.769 7.769 6.952 0.817 RESID 23 (S): N 115.275 115.275 117.136 -1.861 RESID 23 (S): C 174.262 174.262 174.041 0.221 RESID 23 (S): CA 55.888 55.888 56.625 -0.737 RESID 23 (S): CB 63.888 63.888 66.137 -2.249 RESID 23 (S): H 8.483 8.483 7.956 0.527 RESID 24 (W): N 127.826 127.826 124.664 3.162 RESID 24 (W): C 176.669 176.669 176.863 -0.194 RESID 24 (W): CA 59.385 59.385 59.828 -0.443 RESID 24 (W): CB 29.479 29.479 29.847 -0.368 RESID 24 (W): H 8.928 8.928 8.820 0.108 RESID 25 (S): N 111.710 111.710 113.530 -1.820 RESID 25 (S): C 174.974 174.974 173.992 0.982 RESID 25 (S): CA 59.332 59.332 59.448 -0.116 RESID 25 (S): CB 61.888 61.888 63.085 -1.197 RESID 25 (S): H 8.146 8.146 8.201 -0.055 RESID 26 (Q): N 119.553 119.553 118.722 0.831 RESID 26 (Q): C 175.991 175.991 175.026 0.965 RESID 26 (Q): CA 56.332 56.332 56.486 -0.154 RESID 26 (Q): CB 27.112 27.112 26.468 0.644 RESID 26 (Q): H 7.319 7.319 7.092 0.227 RESID 27 (F): N 116.264 116.264 116.680 -0.416 RESID 27 (F): C 174.635 174.635 175.116 -0.481 RESID 27 (F): CA 55.555 55.555 58.668 -3.113 RESID 27 (F): CB 38.556 38.556 36.690 1.867 RESID 27 (F): H 7.109 7.109 7.359 -0.250 RESID 28 (S): N 114.011 114.011 112.644 1.367 RESID 28 (S): C 173.313 173.313 174.936 -1.623 RESID 28 (S): CA 56.555 56.555 58.820 -2.265 RESID 28 (S): CB 62.665 62.665 63.364 -0.699 RESID 28 (S): H 7.058 7.058 8.148 -1.090 RESID 29 (D): N 123.008 123.008 125.623 -2.615 RESID 29 (D): C 175.991 175.991 176.838 -0.847 RESID 29 (D): CA 53.333 53.333 56.483 -3.150 RESID 29 (D): CB 39.889 39.889 40.894 -1.005 RESID 29 (D): H 8.220 8.220 8.359 -0.139 RESID 30 (V): N 119.570 119.570 118.756 0.814 RESID 30 (V): C 175.788 175.788 175.208 0.580 RESID 30 (V): CA 61.332 61.332 61.983 -0.651 RESID 30 (V): CB 31.889 31.889 31.767 0.122 RESID 30 (V): H 7.823 7.823 7.940 -0.117 RESID 31 (E): N 124.976 124.976 119.717 5.259 RESID 31 (E): C 176.229 176.229 176.654 -0.425 RESID 31 (E): CA 55.397 55.397 56.773 -1.376 RESID 31 (E): CB 28.704 28.704 29.319 -0.615 RESID 31 (E): H 8.390 8.390 7.436 0.954 RESID 32 (E): N 122.629 122.629 119.435 3.194 RESID 32 (E): C 175.788 175.788 175.203 0.585 RESID 32 (E): CA 55.444 55.444 55.871 -0.427 RESID 32 (E): CB 29.001 29.001 28.889 0.112 RESID 32 (E): H 8.307 8.307 8.152 0.155 RESID 33 (N): N 119.996 119.996 117.080 2.916 RESID 33 (N): C 174.601 174.601 174.862 -0.261 RESID 33 (N): CA 52.555 52.555 53.955 -1.400 RESID 33 (N): CB 37.778 37.778 38.052 -0.274 RESID 33 (N): H 8.386 8.386 7.623 0.763 RESID 34 (R): N 122.424 122.424 122.356 0.068 RESID 34 (R): C 176.195 176.195 175.686 0.509 RESID 34 (R): CA 55.332 55.332 56.782 -1.450 RESID 34 (R): CB 29.334 29.334 32.364 -3.030 RESID 34 (R): H 8.211 8.211 8.801 -0.590 RESID 35 (T): N 116.319 116.319 113.962 2.357 RESID 35 (T): C 174.093 174.093 174.067 0.026 RESID 35 (T): CA 60.999 60.999 61.757 -0.758 RESID 35 (T): CB 68.887 68.887 69.699 -0.812 RESID 35 (T): H 8.143 8.143 8.291 -0.148 RESID 36 (E): N 123.405 123.405 122.967 0.438 RESID 36 (E): C 175.279 175.279 176.666 -1.387 RESID 36 (E): CA 55.397 55.397 57.134 -1.737 RESID 36 (E): CB 28.815 28.815 30.174 -1.359 RESID 36 (E): H 8.270 8.270 8.578 -0.308 RESID 37 (A): N 126.500 126.500 123.326 3.174 RESID 37 (A): C 175.279 175.279 175.002 0.277 RESID 37 (A): CA 49.638 49.638 50.292 -0.654 RESID 37 (A): CB 17.074 17.074 19.067 -1.992 RESID 37 (A): H 8.170 8.170 7.725 0.445 RESID 39 (E): N 121.397 121.397 118.570 2.827 RESID 39 (E): C 176.771 176.771 175.418 1.353 RESID 39 (E): CA 55.999 55.999 57.125 -1.126 RESID 39 (E): CB 29.001 29.001 30.159 -1.158 RESID 39 (E): H 8.480 8.480 8.557 -0.077 RESID 40 (G): N 110.587 110.587 108.201 2.386 RESID 40 (G): C 174.330 174.330 175.039 -0.709 RESID 40 (G): CA 44.555 44.555 45.417 -0.862 RESID 40 (G): H 8.388 8.388 8.144 0.244 RESID 41 (T): N 113.357 113.357 113.450 -0.093 RESID 41 (T): C 175.279 175.279 174.023 1.256 RESID 41 (T): CA 61.332 61.332 62.960 -1.628 RESID 41 (T): CB 68.887 68.887 67.120 1.767 RESID 41 (T): H 8.072 8.072 8.170 -0.098 RESID 42 (E): N 123.483 123.483 116.443 7.040 RESID 42 (E): C 177.076 177.076 176.574 0.502 RESID 42 (E): CA 56.505 56.505 56.964 -0.459 RESID 42 (E): CB 28.040 28.040 29.627 -1.587 RESID 42 (E): H 8.741 8.741 8.296 0.445 RESID 43 (S): N 115.380 115.380 116.623 -1.243 RESID 43 (S): C 175.483 175.483 175.090 0.393 RESID 43 (S): CA 57.999 57.999 60.363 -2.364 RESID 43 (S): CB 62.221 62.221 63.171 -0.950 RESID 43 (S): H 8.297 8.297 8.400 -0.103 RESID 86 (V): N 118.964 118.964 121.547 -2.583 RESID 86 (V): C 176.466 176.466 176.154 0.312 RESID 86 (V): CA 64.999 64.999 65.394 -0.395 RESID 86 (V): CB 30.112 30.112 32.048 -1.936 RESID 86 (V): H 7.342 7.342 8.254 -0.912 RESID 87 (K): N 118.061 118.061 119.382 -1.321 RESID 87 (K): C 178.669 178.669 178.819 -0.150 RESID 87 (K): CA 58.443 58.443 59.569 -1.127 RESID 87 (K): CB 30.778 30.778 31.986 -1.208 RESID 87 (K): H 7.312 7.312 7.672 -0.360 RESID 88 (Q): N 116.417 116.417 118.921 -2.504 RESID 88 (Q): C 177.212 177.212 177.652 -0.440 RESID 88 (Q): CA 57.888 57.888 58.679 -0.791 RESID 88 (Q): CB 26.890 26.890 28.428 -1.538 RESID 88 (Q): H 7.924 7.924 7.825 0.099 RESID 89 (A): N 120.666 120.666 122.902 -2.236 RESID 89 (A): C 179.076 179.076 179.471 -0.395 RESID 89 (A): CA 53.999 53.999 55.125 -1.126 RESID 89 (A): CB 17.113 17.113 18.464 -1.351 RESID 89 (A): H 7.605 7.605 7.888 -0.283 RESID 90 (L): N 119.883 119.883 118.148 1.735 RESID 90 (L): C 179.178 179.178 178.330 0.848 RESID 90 (L): CA 57.332 57.332 57.232 0.100 RESID 90 (L): CB 40.889 40.889 41.159 -0.270 RESID 90 (L): H 8.283 8.283 8.098 0.185 RESID 91 (R): N 118.692 118.692 119.147 -0.455 RESID 91 (R): C 178.432 178.432 178.317 0.115 RESID 91 (R): CA 59.666 59.666 59.547 0.119 RESID 91 (R): CB 29.334 29.334 29.920 -0.586 RESID 91 (R): H 8.011 8.011 7.407 0.604 RESID 92 (E): N 116.799 116.799 119.243 -2.444 RESID 92 (E): C 179.788 179.788 178.456 1.332 RESID 92 (E): CA 58.110 58.110 59.440 -1.330 RESID 92 (E): CB 27.890 27.890 29.604 -1.714 RESID 92 (E): H 7.802 7.802 7.708 0.094 RESID 93 (A): N 124.583 124.583 119.470 5.113 RESID 93 (A): C 180.161 180.161 180.008 0.153 RESID 93 (A): CA 54.290 54.290 54.227 0.063 RESID 93 (A): CB 18.071 18.071 18.485 -0.414 RESID 93 (A): H 8.795 8.795 7.682 1.113 RESID 94 (G): N 107.341 107.341 106.562 0.779 RESID 94 (G): C 175.673 175.673 175.521 0.152 RESID 94 (G): CA 46.333 46.333 46.781 -0.448 RESID 94 (G): H 8.949 8.949 7.824 1.125 RESID 95 (D): N 122.494 122.494 120.905 1.589 RESID 95 (D): C 175.822 175.822 177.729 -1.907 RESID 95 (D): CA 62.448 62.448 56.864 5.584 RESID 95 (D): CB 38.604 38.604 40.341 -1.737 RESID 95 (D): H 8.129 8.129 7.953 0.176 RESID 96 (E): N 123.198 123.198 117.244 5.954 RESID 96 (E): C 177.367 177.367 177.947 -0.580 RESID 96 (E): CA 57.391 57.391 58.731 -1.340 RESID 96 (E): CB 27.929 27.929 31.283 -3.354 RESID 96 (E): H 8.691 8.691 8.109 0.582 RESID 97 (F): N 113.232 113.232 110.770 2.462 RESID 97 (F): C 175.163 175.163 174.395 0.768 RESID 97 (F): CA 61.888 61.888 58.761 3.127 RESID 97 (F): H 7.939 7.939 7.332 0.607 N HA C CA CB H RESID 2 (S): 7.079 ----- 1.444 0.443 -2.410 0.020 RESID 3 (Q): -0.309 ----- -0.998 -2.632 -1.226 -0.507 RESID 4 (S): 3.574 ----- -0.380 -0.998 -0.905 -0.182 RESID 5 (N): 2.648 ----- -0.372 -0.337 -0.664 0.117 RESID 6 (R): -2.298 ----- -0.963 -2.291 -1.747 0.183 RESID 7 (E): -1.144 ----- 0.630 -1.846 -1.135 0.019 RESID 8 (L): 0.317 ----- -0.632 -0.833 -1.872 0.096 RESID 9 (V): -1.616 ----- -1.600 0.069 -0.147 -0.258 RESID 10 (V): -3.124 ----- 0.180 -0.709 -0.580 -0.425 RESID 11 (D): 0.540 ----- -1.420 0.757 1.381 -0.349 RESID 12 (F): 1.429 ----- 0.016 0.865 0.066 0.304 RESID 13 (L): -3.154 ----- -0.026 -0.946 -1.648 -0.038 RESID 14 (S): -0.313 ----- 0.129 -0.253 -2.206 -0.338 RESID 15 (Y): 1.804 ----- 0.403 -2.483 -2.080 0.246 RESID 16 (K): 0.380 ----- 0.698 -2.092 -4.005 0.174 RESID 17 (L): -1.039 ----- 1.364 0.300 -2.342 0.254 RESID 18 (S): 3.583 ----- 2.128 -1.239 -1.393 0.194 RESID 19 (Q): 4.289 ----- -0.637 -0.626 -1.210 -0.227 RESID 20 (K): -0.518 ----- -2.027 -3.091 -1.568 -0.435 RESID 21 (G): -0.239 ----- -0.018 -0.694 ----- -0.155 RESID 22 (Y): 3.247 ----- 1.548 -1.382 0.229 0.817 RESID 23 (S): -1.861 ----- 0.221 -0.737 -2.249 0.527 RESID 24 (W): 3.162 ----- -0.194 -0.443 -0.368 0.108 RESID 25 (S): -1.820 ----- 0.982 -0.116 -1.197 -0.055 RESID 26 (Q): 0.831 ----- 0.965 -0.154 0.644 0.227 RESID 27 (F): -0.416 ----- -0.481 -3.113 1.867 -0.250 RESID 28 (S): 1.367 ----- -1.623 -2.265 -0.699 -1.090 RESID 29 (D): -2.615 ----- -0.847 -3.150 -1.005 -0.139 RESID 30 (V): 0.814 ----- 0.580 -0.651 0.122 -0.117 RESID 31 (E): 5.259 ----- -0.425 -1.376 -0.615 0.954 RESID 32 (E): 3.194 ----- 0.585 -0.427 0.112 0.155 RESID 33 (N): 2.916 ----- -0.261 -1.400 -0.274 0.763 RESID 34 (R): 0.068 ----- 0.509 -1.450 -3.030 -0.590 RESID 35 (T): 2.357 ----- 0.026 -0.758 -0.812 -0.148 RESID 36 (E): 0.438 ----- -1.387 -1.737 -1.359 -0.308 RESID 37 (A): 3.174 ----- 0.277 -0.654 -1.992 0.445 RESID 39 (E): 2.827 ----- 1.353 -1.126 -1.158 -0.077 RESID 40 (G): 2.386 ----- -0.709 -0.862 ----- 0.244 RESID 41 (T): -0.093 ----- 1.256 -1.628 1.767 -0.098 RESID 42 (E): 7.040 ----- 0.502 -0.459 -1.587 0.445 RESID 43 (S): -1.243 ----- 0.393 -2.364 -0.950 -0.103 RESID 86 (V): -2.583 ----- 0.312 -0.395 -1.936 -0.912 RESID 87 (K): -1.321 ----- -0.150 -1.127 -1.208 -0.360 RESID 88 (Q): -2.504 ----- -0.440 -0.791 -1.538 0.099 RESID 89 (A): -2.236 ----- -0.395 -1.126 -1.351 -0.283 RESID 90 (L): 1.735 ----- 0.848 0.100 -0.270 0.185 RESID 91 (R): -0.455 ----- 0.115 0.119 -0.586 0.604 RESID 92 (E): -2.444 ----- 1.332 -1.330 -1.714 0.094 RESID 93 (A): 5.113 ----- 0.153 0.063 -0.414 1.113 RESID 94 (G): 0.779 ----- 0.152 -0.448 ----- 1.125 RESID 95 (D): 1.589 ----- -1.907 5.584 -1.737 0.176 RESID 96 (E): 5.954 ----- -0.580 -1.340 -3.354 0.582 RESID 97 (F): 2.462 ----- 0.768 3.127 ----- 0.607 DATA CS_STAT_INFO N RMS: 2.730 ppm Count: 54 Average Difference: -0.924 +/- 2.593 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.923 ppm Count: 54 Average Difference: -0.050 +/- 0.930 ppm DATA CS_STAT_INFO CA RMS: 1.650 ppm Count: 54 Average Difference: 0.837 +/- 1.435 ppm DATA CS_STAT_INFO CB RMS: 1.564 ppm Count: 50 Average Difference: 1.068 +/- 1.155 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 54 Average Difference: -0.056 +/- 0.452 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.233 120.233 117.853 2.380 RESID 1 (M): C 176.466 176.466 177.211 -0.745 RESID 1 (M): CA 54.999 54.999 55.854 -0.855 RESID 1 (M): CB 31.334 31.334 33.702 -2.368 RESID 1 (M): H 8.288 8.288 7.745 0.543 RESID 2 (S): N 117.150 117.150 113.811 3.339 RESID 2 (S): C 175.585 175.585 175.975 -0.390 RESID 2 (S): CA 58.221 58.221 59.548 -1.327 RESID 2 (S): CB 62.221 62.221 62.130 0.091 RESID 2 (S): H 8.191 8.191 8.354 -0.163 RESID 3 (Q): N 122.952 122.952 120.299 2.653 RESID 3 (Q): C 176.703 176.703 177.939 -1.236 RESID 3 (Q): CA 55.888 55.888 58.949 -3.061 RESID 3 (Q): CB 27.445 27.445 28.596 -1.151 RESID 3 (Q): H 8.334 8.334 8.593 -0.259 RESID 4 (S): N 117.024 117.024 114.881 2.143 RESID 4 (S): C 176.059 176.059 176.464 -0.405 RESID 4 (S): CA 59.443 59.443 60.878 -1.435 RESID 4 (S): CB 61.888 61.888 62.996 -1.108 RESID 4 (S): H 8.300 8.300 8.420 -0.120 RESID 5 (N): N 122.025 122.025 119.544 2.481 RESID 5 (N): C 177.049 177.049 177.038 0.011 RESID 5 (N): CA 55.110 55.110 56.559 -1.449 RESID 5 (N): CB 37.454 37.454 38.063 -0.609 RESID 5 (N): H 8.517 8.517 8.438 0.079 RESID 6 (R): N 119.117 119.117 121.089 -1.972 RESID 6 (R): C 177.144 177.144 178.480 -1.336 RESID 6 (R): CA 57.366 57.366 59.792 -2.426 RESID 6 (R): CB 28.348 28.348 30.288 -1.940 RESID 6 (R): H 8.194 8.194 7.817 0.377 RESID 7 (E): N 117.987 117.987 119.806 -1.819 RESID 7 (E): C 179.178 179.178 178.786 0.392 RESID 7 (E): CA 58.332 58.332 58.623 -0.291 RESID 7 (E): CB 28.112 28.112 29.589 -1.477 RESID 7 (E): H 7.902 7.902 7.672 0.230 RESID 8 (L): N 120.359 120.359 121.207 -0.848 RESID 8 (L): C 178.161 178.161 178.861 -0.700 RESID 8 (L): CA 56.999 56.999 58.640 -1.641 RESID 8 (L): CB 40.222 40.222 42.330 -2.108 RESID 8 (L): H 7.690 7.690 7.929 -0.239 RESID 9 (V): N 117.926 117.926 115.484 2.442 RESID 9 (V): C 176.839 176.839 177.573 -0.734 RESID 9 (V): CA 66.554 66.554 66.349 0.205 RESID 9 (V): CB 31.001 31.001 31.358 -0.357 RESID 9 (V): H 7.512 7.512 7.893 -0.381 RESID 10 (V): N 117.730 117.730 120.991 -3.261 RESID 10 (V): C 178.364 178.364 178.150 0.214 RESID 10 (V): CA 65.999 65.999 66.571 -0.572 RESID 10 (V): CB 30.112 30.112 30.670 -0.558 RESID 10 (V): H 8.254 8.254 7.258 0.996 RESID 11 (D): N 121.346 121.346 120.477 0.869 RESID 11 (D): C 177.212 177.212 178.496 -1.284 RESID 11 (D): CA 57.999 57.999 57.852 0.147 RESID 11 (D): CB 42.111 42.111 41.036 1.075 RESID 11 (D): H 8.029 8.029 8.684 -0.655 RESID 12 (F): N 120.632 120.632 120.957 -0.325 RESID 12 (F): C 177.890 177.890 177.700 0.190 RESID 12 (F): CA 62.110 62.110 61.394 0.716 RESID 12 (F): CB 38.778 38.778 39.282 -0.504 RESID 12 (F): H 8.120 8.120 7.860 0.260 RESID 13 (L): N 117.068 117.068 120.212 -3.144 RESID 13 (L): C 179.280 179.280 179.198 0.082 RESID 13 (L): CA 57.555 57.555 58.329 -0.774 RESID 13 (L): CB 40.222 40.222 40.761 -0.539 RESID 13 (L): H 8.770 8.770 8.702 0.068 RESID 14 (S): N 114.398 114.398 114.810 -0.412 RESID 14 (S): C 176.941 176.941 176.732 0.209 RESID 14 (S): CA 61.777 61.777 62.290 -0.513 RESID 14 (S): CB 60.824 60.824 63.096 -2.272 RESID 14 (S): H 8.407 8.407 8.615 -0.208 RESID 15 (Y): N 125.435 125.435 122.024 3.411 RESID 15 (Y): C 177.991 177.991 177.308 0.683 RESID 15 (Y): CA 59.274 59.274 61.442 -2.168 RESID 15 (Y): CB 36.457 36.457 38.417 -1.960 RESID 15 (Y): H 8.129 8.129 7.825 0.304 RESID 16 (K): N 120.549 120.549 119.923 0.626 RESID 16 (K): C 180.127 180.127 179.497 0.630 RESID 16 (K): CA 56.221 56.221 59.319 -3.098 RESID 16 (K): CB 28.223 28.223 32.355 -4.132 RESID 16 (K): H 8.150 8.150 7.480 0.670 RESID 17 (L): N 118.843 118.843 119.617 -0.774 RESID 17 (L): C 179.653 179.653 178.379 1.274 RESID 17 (L): CA 57.777 57.777 57.683 0.094 RESID 17 (L): CB 39.667 39.667 41.874 -2.207 RESID 17 (L): H 8.581 8.581 8.678 -0.097 RESID 18 (S): N 117.814 117.814 115.071 2.743 RESID 18 (S): C 178.297 178.297 176.860 1.437 RESID 18 (S): CA 60.492 60.492 60.811 -0.319 RESID 18 (S): CB 61.600 61.600 62.761 -1.161 RESID 18 (S): H 8.272 8.272 8.147 0.125 RESID 19 (Q): N 123.182 123.182 120.723 2.459 RESID 19 (Q): C 176.941 176.941 177.529 -0.588 RESID 19 (Q): CA 57.666 57.666 58.177 -0.511 RESID 19 (Q): CB 27.334 27.334 28.803 -1.469 RESID 19 (Q): H 7.562 7.562 7.716 -0.154 RESID 20 (K): N 116.732 116.732 116.685 0.047 RESID 20 (K): C 175.178 175.178 176.145 -0.967 RESID 20 (K): CA 52.999 52.999 55.892 -2.893 RESID 20 (K): CB 31.445 31.445 33.611 -2.166 RESID 20 (K): H 7.114 7.114 7.778 -0.664 RESID 21 (G): N 105.804 105.804 107.256 -1.452 RESID 21 (G): C 173.652 173.652 173.454 0.198 RESID 21 (G): CA 44.210 44.210 45.092 -0.882 RESID 21 (G): H 7.451 7.451 7.592 -0.141 RESID 22 (Y): N 120.097 120.097 118.662 1.435 RESID 22 (Y): C 174.737 174.737 173.048 1.689 RESID 22 (Y): CA 54.666 54.666 56.480 -1.814 RESID 22 (Y): CB 39.667 39.667 40.122 -0.455 RESID 22 (Y): H 7.769 7.769 7.698 0.071 RESID 23 (S): N 115.275 115.275 118.709 -3.434 RESID 23 (S): C 174.262 174.262 174.090 0.172 RESID 23 (S): CA 55.888 55.888 57.090 -1.202 RESID 23 (S): CB 63.888 63.888 64.352 -0.464 RESID 23 (S): H 8.483 8.483 7.250 1.233 RESID 24 (W): N 127.826 127.826 127.113 0.713 RESID 24 (W): C 176.669 176.669 175.913 0.756 RESID 24 (W): CA 59.385 59.385 58.103 1.282 RESID 24 (W): CB 29.479 29.479 30.514 -1.035 RESID 24 (W): H 8.928 8.928 9.070 -0.142 RESID 25 (S): N 111.710 111.710 113.808 -2.098 RESID 25 (S): C 174.974 174.974 175.232 -0.258 RESID 25 (S): CA 59.332 59.332 60.050 -0.718 RESID 25 (S): CB 61.888 61.888 63.522 -1.634 RESID 25 (S): H 8.146 8.146 7.864 0.282 RESID 26 (Q): N 119.553 119.553 117.127 2.426 RESID 26 (Q): C 175.991 175.991 174.514 1.477 RESID 26 (Q): CA 56.332 56.332 56.012 0.320 RESID 26 (Q): CB 27.112 27.112 28.991 -1.879 RESID 26 (Q): H 7.319 7.319 7.621 -0.302 RESID 27 (F): N 116.264 116.264 118.329 -2.065 RESID 27 (F): C 174.635 174.635 175.341 -0.706 RESID 27 (F): CA 55.555 55.555 59.327 -3.772 RESID 27 (F): CB 38.556 38.556 37.981 0.575 RESID 27 (F): H 7.109 7.109 7.966 -0.857 RESID 28 (S): N 114.011 114.011 113.866 0.145 RESID 28 (S): C 173.313 173.313 173.227 0.086 RESID 28 (S): CA 56.555 56.555 58.555 -2.000 RESID 28 (S): CB 62.665 62.665 64.302 -1.637 RESID 28 (S): H 7.058 7.058 8.485 -1.427 RESID 29 (D): N 123.008 123.008 118.395 4.613 RESID 29 (D): C 175.991 175.991 174.969 1.022 RESID 29 (D): CA 53.333 53.333 54.553 -1.220 RESID 29 (D): CB 39.889 39.889 39.078 0.811 RESID 29 (D): H 8.220 8.220 8.452 -0.232 RESID 30 (V): N 119.570 119.570 113.519 6.051 RESID 30 (V): C 175.788 175.788 176.589 -0.801 RESID 30 (V): CA 61.332 61.332 63.271 -1.939 RESID 30 (V): CB 31.889 31.889 31.145 0.744 RESID 30 (V): H 7.823 7.823 8.044 -0.221 RESID 31 (E): N 124.976 124.976 127.786 -2.810 RESID 31 (E): C 176.229 176.229 177.411 -1.182 RESID 31 (E): CA 55.397 55.397 58.552 -3.155 RESID 31 (E): CB 28.704 28.704 29.559 -0.855 RESID 31 (E): H 8.390 8.390 9.040 -0.650 RESID 32 (E): N 122.629 122.629 117.761 4.868 RESID 32 (E): C 175.788 175.788 178.132 -2.344 RESID 32 (E): CA 55.444 55.444 58.360 -2.916 RESID 32 (E): CB 29.001 29.001 29.590 -0.590 RESID 32 (E): H 8.307 8.307 8.336 -0.029 RESID 33 (N): N 119.996 119.996 116.544 3.452 RESID 33 (N): C 174.601 174.601 174.905 -0.304 RESID 33 (N): CA 52.555 52.555 56.210 -3.655 RESID 33 (N): CB 37.778 37.778 37.388 0.390 RESID 33 (N): H 8.386 8.386 8.632 -0.246 RESID 34 (R): N 122.424 122.424 118.997 3.427 RESID 34 (R): C 176.195 176.195 175.350 0.845 RESID 34 (R): CA 55.332 55.332 56.855 -1.523 RESID 34 (R): CB 29.334 29.334 32.185 -2.851 RESID 34 (R): H 8.211 8.211 8.209 0.002 RESID 35 (T): N 116.319 116.319 115.125 1.194 RESID 35 (T): C 174.093 174.093 174.341 -0.248 RESID 35 (T): CA 60.999 60.999 62.866 -1.867 RESID 35 (T): CB 68.887 68.887 68.904 -0.017 RESID 35 (T): H 8.143 8.143 8.435 -0.292 RESID 36 (E): N 123.405 123.405 122.173 1.232 RESID 36 (E): C 175.279 175.279 176.708 -1.429 RESID 36 (E): CA 55.397 55.397 57.866 -2.469 RESID 36 (E): CB 28.815 28.815 30.232 -1.417 RESID 36 (E): H 8.270 8.270 8.700 -0.430 RESID 37 (A): N 126.500 126.500 124.346 2.154 RESID 37 (A): C 175.279 175.279 175.699 -0.420 RESID 37 (A): CA 49.638 49.638 49.630 0.008 RESID 37 (A): CB 17.074 17.074 19.371 -2.297 RESID 37 (A): H 8.170 8.170 8.000 0.170 RESID 39 (E): N 121.397 121.397 116.151 5.246 RESID 39 (E): C 176.771 176.771 175.237 1.534 RESID 39 (E): CA 55.999 55.999 56.401 -0.403 RESID 39 (E): CB 29.001 29.001 29.734 -0.733 RESID 39 (E): H 8.480 8.480 8.227 0.253 RESID 40 (G): N 110.587 110.587 110.133 0.454 RESID 40 (G): C 174.330 174.330 175.128 -0.798 RESID 40 (G): CA 44.555 44.555 46.690 -2.135 RESID 40 (G): H 8.388 8.388 8.587 -0.199 RESID 41 (T): N 113.357 113.357 109.296 4.061 RESID 41 (T): C 175.279 175.279 174.744 0.535 RESID 41 (T): CA 61.332 61.332 62.291 -0.959 RESID 41 (T): CB 68.887 68.887 70.093 -1.206 RESID 41 (T): H 8.072 8.072 8.142 -0.070 RESID 42 (E): N 123.483 123.483 120.733 2.750 RESID 42 (E): C 177.076 177.076 176.560 0.516 RESID 42 (E): CA 56.505 56.505 57.193 -0.688 RESID 42 (E): CB 28.040 28.040 30.791 -2.751 RESID 42 (E): H 8.741 8.741 8.218 0.523 RESID 43 (S): N 115.380 115.380 116.339 -0.959 RESID 43 (S): C 175.483 175.483 174.775 0.708 RESID 43 (S): CA 57.999 57.999 60.684 -2.685 RESID 43 (S): CB 62.221 62.221 63.440 -1.219 RESID 43 (S): H 8.297 8.297 8.847 -0.550 RESID 86 (V): N 118.964 118.964 121.528 -2.564 RESID 86 (V): C 176.466 176.466 176.210 0.256 RESID 86 (V): CA 64.999 64.999 65.519 -0.520 RESID 86 (V): CB 30.112 30.112 31.874 -1.762 RESID 86 (V): H 7.342 7.342 8.381 -1.039 RESID 87 (K): N 118.061 118.061 119.915 -1.854 RESID 87 (K): C 178.669 178.669 178.636 0.033 RESID 87 (K): CA 58.443 58.443 59.587 -1.144 RESID 87 (K): CB 30.778 30.778 32.407 -1.629 RESID 87 (K): H 7.312 7.312 7.939 -0.627 RESID 88 (Q): N 116.417 116.417 119.063 -2.646 RESID 88 (Q): C 177.212 177.212 177.625 -0.413 RESID 88 (Q): CA 57.888 57.888 58.295 -0.407 RESID 88 (Q): CB 26.890 26.890 28.169 -1.279 RESID 88 (Q): H 7.924 7.924 8.165 -0.241 RESID 89 (A): N 120.666 120.666 122.584 -1.918 RESID 89 (A): C 179.076 179.076 179.467 -0.391 RESID 89 (A): CA 53.999 53.999 54.512 -0.513 RESID 89 (A): CB 17.113 17.113 17.485 -0.372 RESID 89 (A): H 7.605 7.605 7.720 -0.115 RESID 90 (L): N 119.883 119.883 119.024 0.859 RESID 90 (L): C 179.178 179.178 178.823 0.355 RESID 90 (L): CA 57.332 57.332 58.028 -0.696 RESID 90 (L): CB 40.889 40.889 41.915 -1.026 RESID 90 (L): H 8.283 8.283 8.227 0.056 RESID 91 (R): N 118.692 118.692 118.196 0.496 RESID 91 (R): C 178.432 178.432 178.666 -0.234 RESID 91 (R): CA 59.666 59.666 58.734 0.932 RESID 91 (R): CB 29.334 29.334 29.805 -0.471 RESID 91 (R): H 8.011 8.011 7.479 0.532 RESID 92 (E): N 116.799 116.799 118.893 -2.094 RESID 92 (E): C 179.788 179.788 178.906 0.882 RESID 92 (E): CA 58.110 58.110 59.147 -1.037 RESID 92 (E): CB 27.890 27.890 29.331 -1.441 RESID 92 (E): H 7.802 7.802 7.540 0.262 RESID 93 (A): N 124.583 124.583 119.973 4.610 RESID 93 (A): C 180.161 180.161 179.494 0.667 RESID 93 (A): CA 54.290 54.290 54.299 -0.009 RESID 93 (A): CB 18.071 18.071 18.815 -0.744 RESID 93 (A): H 8.795 8.795 7.965 0.830 RESID 94 (G): N 107.341 107.341 105.529 1.812 RESID 94 (G): C 175.673 175.673 175.424 0.249 RESID 94 (G): CA 46.333 46.333 47.202 -0.869 RESID 94 (G): H 8.949 8.949 7.961 0.988 RESID 95 (D): N 122.494 122.494 119.749 2.745 RESID 95 (D): C 175.822 175.822 177.308 -1.486 RESID 95 (D): CA 62.448 62.448 55.688 6.760 RESID 95 (D): CB 38.604 38.604 43.092 -4.488 RESID 95 (D): H 8.129 8.129 7.882 0.247 RESID 96 (E): N 123.198 123.198 120.910 2.288 RESID 96 (E): C 177.367 177.367 178.715 -1.348 RESID 96 (E): CA 57.391 57.391 57.173 0.218 RESID 96 (E): CB 27.929 27.929 29.489 -1.560 RESID 96 (E): H 8.691 8.691 7.646 1.045 RESID 97 (F): N 113.232 113.232 119.591 -6.359 RESID 97 (F): C 175.163 175.163 177.149 -1.986 RESID 97 (F): CA 61.888 61.888 61.250 0.638 RESID 97 (F): H 7.939 7.939 8.504 -0.565 N HA C CA CB H RESID 2 (S): 3.339 ----- -0.390 -1.327 0.091 -0.163 RESID 3 (Q): 2.653 ----- -1.236 -3.061 -1.151 -0.259 RESID 4 (S): 2.143 ----- -0.405 -1.435 -1.108 -0.120 RESID 5 (N): 2.481 ----- 0.011 -1.449 -0.609 0.079 RESID 6 (R): -1.972 ----- -1.336 -2.426 -1.940 0.377 RESID 7 (E): -1.819 ----- 0.392 -0.291 -1.477 0.230 RESID 8 (L): -0.848 ----- -0.700 -1.641 -2.108 -0.239 RESID 9 (V): 2.442 ----- -0.734 0.205 -0.357 -0.381 RESID 10 (V): -3.261 ----- 0.214 -0.572 -0.558 0.996 RESID 11 (D): 0.869 ----- -1.284 0.147 1.075 -0.655 RESID 12 (F): -0.325 ----- 0.190 0.716 -0.504 0.260 RESID 13 (L): -3.144 ----- 0.082 -0.774 -0.539 0.068 RESID 14 (S): -0.412 ----- 0.209 -0.513 -2.272 -0.208 RESID 15 (Y): 3.411 ----- 0.683 -2.168 -1.960 0.304 RESID 16 (K): 0.626 ----- 0.630 -3.098 -4.132 0.670 RESID 17 (L): -0.774 ----- 1.274 0.094 -2.207 -0.097 RESID 18 (S): 2.743 ----- 1.437 -0.319 -1.161 0.125 RESID 19 (Q): 2.459 ----- -0.588 -0.511 -1.469 -0.154 RESID 20 (K): 0.047 ----- -0.967 -2.893 -2.166 -0.664 RESID 21 (G): -1.452 ----- 0.198 -0.882 ----- -0.141 RESID 22 (Y): 1.435 ----- 1.689 -1.814 -0.455 0.071 RESID 23 (S): -3.434 ----- 0.172 -1.202 -0.464 1.233 RESID 24 (W): 0.713 ----- 0.756 1.282 -1.035 -0.142 RESID 25 (S): -2.098 ----- -0.258 -0.718 -1.634 0.282 RESID 26 (Q): 2.426 ----- 1.477 0.320 -1.879 -0.302 RESID 27 (F): -2.065 ----- -0.706 -3.772 0.575 -0.857 RESID 28 (S): 0.145 ----- 0.086 -2.000 -1.637 -1.427 RESID 29 (D): 4.613 ----- 1.022 -1.220 0.811 -0.232 RESID 30 (V): 6.051 ----- -0.801 -1.939 0.744 -0.221 RESID 31 (E): -2.810 ----- -1.182 -3.155 -0.855 -0.650 RESID 32 (E): 4.868 ----- -2.344 -2.916 -0.590 -0.029 RESID 33 (N): 3.452 ----- -0.304 -3.655 0.390 -0.246 RESID 34 (R): 3.427 ----- 0.845 -1.523 -2.851 0.002 RESID 35 (T): 1.194 ----- -0.248 -1.867 -0.017 -0.292 RESID 36 (E): 1.232 ----- -1.429 -2.469 -1.417 -0.430 RESID 37 (A): 2.154 ----- -0.420 0.008 -2.297 0.170 RESID 39 (E): 5.246 ----- 1.534 -0.403 -0.733 0.253 RESID 40 (G): 0.454 ----- -0.798 -2.135 ----- -0.199 RESID 41 (T): 4.061 ----- 0.535 -0.959 -1.206 -0.070 RESID 42 (E): 2.750 ----- 0.516 -0.688 -2.751 0.523 RESID 43 (S): -0.959 ----- 0.708 -2.685 -1.219 -0.550 RESID 86 (V): -2.564 ----- 0.256 -0.520 -1.762 -1.039 RESID 87 (K): -1.854 ----- 0.033 -1.144 -1.629 -0.627 RESID 88 (Q): -2.646 ----- -0.413 -0.407 -1.279 -0.241 RESID 89 (A): -1.918 ----- -0.391 -0.513 -0.372 -0.115 RESID 90 (L): 0.859 ----- 0.355 -0.696 -1.026 0.056 RESID 91 (R): 0.496 ----- -0.234 0.932 -0.471 0.532 RESID 92 (E): -2.094 ----- 0.882 -1.037 -1.441 0.262 RESID 93 (A): 4.610 ----- 0.667 -0.009 -0.744 0.830 RESID 94 (G): 1.812 ----- 0.249 -0.869 ----- 0.988 RESID 95 (D): 2.745 ----- -1.486 6.760 -4.488 0.247 RESID 96 (E): 2.288 ----- -1.348 0.218 -1.560 1.045 RESID 97 (F): -6.359 ----- -1.986 0.638 ----- -0.565 DATA CS_STAT_INFO N RMS: 2.737 ppm Count: 54 Average Difference: -0.737 +/- 2.660 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.910 ppm Count: 54 Average Difference: 0.104 +/- 0.913 ppm DATA CS_STAT_INFO CA RMS: 1.871 ppm Count: 54 Average Difference: 0.985 +/- 1.606 ppm DATA CS_STAT_INFO CB RMS: 1.636 ppm Count: 50 Average Difference: 1.204 +/- 1.119 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 54 Average Difference: 0.022 +/- 0.522 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.233 120.233 119.129 1.104 RESID 1 (M): C 176.466 176.466 176.192 0.274 RESID 1 (M): CA 54.999 54.999 56.387 -1.388 RESID 1 (M): CB 31.334 31.334 33.289 -1.955 RESID 1 (M): H 8.288 8.288 7.683 0.605 RESID 2 (S): N 117.150 117.150 113.951 3.199 RESID 2 (S): C 175.585 175.585 175.729 -0.144 RESID 2 (S): CA 58.221 58.221 57.484 0.737 RESID 2 (S): CB 62.221 62.221 64.359 -2.138 RESID 2 (S): H 8.191 8.191 8.525 -0.334 RESID 3 (Q): N 122.952 122.952 122.491 0.461 RESID 3 (Q): C 176.703 176.703 177.160 -0.457 RESID 3 (Q): CA 55.888 55.888 59.096 -3.208 RESID 3 (Q): CB 27.445 27.445 28.250 -0.805 RESID 3 (Q): H 8.334 8.334 8.285 0.049 RESID 4 (S): N 117.024 117.024 114.707 2.317 RESID 4 (S): C 176.059 176.059 176.001 0.058 RESID 4 (S): CA 59.443 59.443 60.916 -1.472 RESID 4 (S): CB 61.888 61.888 62.046 -0.158 RESID 4 (S): H 8.300 8.300 8.685 -0.385 RESID 5 (N): N 122.025 122.025 120.858 1.167 RESID 5 (N): C 177.049 177.049 177.416 -0.367 RESID 5 (N): CA 55.110 55.110 56.016 -0.906 RESID 5 (N): CB 37.454 37.454 38.051 -0.597 RESID 5 (N): H 8.517 8.517 8.608 -0.091 RESID 6 (R): N 119.117 119.117 120.564 -1.447 RESID 6 (R): C 177.144 177.144 178.150 -1.006 RESID 6 (R): CA 57.366 57.366 59.808 -2.442 RESID 6 (R): CB 28.348 28.348 30.309 -1.961 RESID 6 (R): H 8.194 8.194 7.921 0.273 RESID 7 (E): N 117.987 117.987 119.164 -1.177 RESID 7 (E): C 179.178 179.178 178.504 0.674 RESID 7 (E): CA 58.332 58.332 59.029 -0.697 RESID 7 (E): CB 28.112 28.112 29.590 -1.478 RESID 7 (E): H 7.902 7.902 7.753 0.149 RESID 8 (L): N 120.359 120.359 121.405 -1.046 RESID 8 (L): C 178.161 178.161 178.534 -0.373 RESID 8 (L): CA 56.999 56.999 58.262 -1.263 RESID 8 (L): CB 40.222 40.222 42.274 -2.052 RESID 8 (L): H 7.690 7.690 7.445 0.245 RESID 9 (V): N 117.926 117.926 115.494 2.432 RESID 9 (V): C 176.839 176.839 177.900 -1.061 RESID 9 (V): CA 66.554 66.554 66.002 0.552 RESID 9 (V): CB 31.001 31.001 30.706 0.295 RESID 9 (V): H 7.512 7.512 8.221 -0.709 RESID 10 (V): N 117.730 117.730 120.892 -3.162 RESID 10 (V): C 178.364 178.364 177.623 0.741 RESID 10 (V): CA 65.999 65.999 66.147 -0.148 RESID 10 (V): CB 30.112 30.112 31.148 -1.036 RESID 10 (V): H 8.254 8.254 7.404 0.850 RESID 11 (D): N 121.346 121.346 122.503 -1.157 RESID 11 (D): C 177.212 177.212 178.272 -1.060 RESID 11 (D): CA 57.999 57.999 57.025 0.974 RESID 11 (D): CB 42.111 42.111 40.937 1.174 RESID 11 (D): H 8.029 8.029 8.385 -0.356 RESID 12 (F): N 120.632 120.632 119.369 1.263 RESID 12 (F): C 177.890 177.890 177.537 0.353 RESID 12 (F): CA 62.110 62.110 60.733 1.377 RESID 12 (F): CB 38.778 38.778 39.046 -0.268 RESID 12 (F): H 8.120 8.120 7.913 0.207 RESID 13 (L): N 117.068 117.068 122.259 -5.191 RESID 13 (L): C 179.280 179.280 178.393 0.887 RESID 13 (L): CA 57.555 57.555 56.928 0.627 RESID 13 (L): CB 40.222 40.222 40.828 -0.606 RESID 13 (L): H 8.770 8.770 7.232 1.538 RESID 14 (S): N 114.398 114.398 115.548 -1.150 RESID 14 (S): C 176.941 176.941 177.145 -0.204 RESID 14 (S): CA 61.777 61.777 61.850 -0.073 RESID 14 (S): CB 60.824 60.824 62.786 -1.962 RESID 14 (S): H 8.407 8.407 8.488 -0.081 RESID 15 (Y): N 125.435 125.435 124.504 0.931 RESID 15 (Y): C 177.991 177.991 177.244 0.747 RESID 15 (Y): CA 59.274 59.274 60.897 -1.623 RESID 15 (Y): CB 36.457 36.457 38.583 -2.126 RESID 15 (Y): H 8.129 8.129 8.303 -0.174 RESID 16 (K): N 120.549 120.549 119.275 1.274 RESID 16 (K): C 180.127 180.127 179.381 0.746 RESID 16 (K): CA 56.221 56.221 58.406 -2.185 RESID 16 (K): CB 28.223 28.223 31.942 -3.719 RESID 16 (K): H 8.150 8.150 7.684 0.466 RESID 17 (L): N 118.843 118.843 120.876 -2.033 RESID 17 (L): C 179.653 179.653 178.348 1.305 RESID 17 (L): CA 57.777 57.777 57.376 0.401 RESID 17 (L): CB 39.667 39.667 41.712 -2.045 RESID 17 (L): H 8.581 8.581 8.755 -0.174 RESID 18 (S): N 117.814 117.814 114.724 3.090 RESID 18 (S): C 178.297 178.297 176.787 1.510 RESID 18 (S): CA 60.492 60.492 61.234 -0.742 RESID 18 (S): CB 61.600 61.600 62.824 -1.224 RESID 18 (S): H 8.272 8.272 7.973 0.299 RESID 19 (Q): N 123.182 123.182 120.593 2.589 RESID 19 (Q): C 176.941 176.941 176.690 0.251 RESID 19 (Q): CA 57.666 57.666 57.865 -0.199 RESID 19 (Q): CB 27.334 27.334 29.228 -1.894 RESID 19 (Q): H 7.562 7.562 7.418 0.144 RESID 20 (K): N 116.732 116.732 117.320 -0.588 RESID 20 (K): C 175.178 175.178 174.788 0.390 RESID 20 (K): CA 52.999 52.999 56.137 -3.138 RESID 20 (K): CB 31.445 31.445 33.474 -2.029 RESID 20 (K): H 7.114 7.114 7.956 -0.842 RESID 21 (G): N 105.804 105.804 107.700 -1.896 RESID 21 (G): C 173.652 173.652 173.927 -0.275 RESID 21 (G): CA 44.210 44.210 44.844 -0.634 RESID 21 (G): H 7.451 7.451 7.472 -0.021 RESID 22 (Y): N 120.097 120.097 117.520 2.577 RESID 22 (Y): C 174.737 174.737 176.190 -1.453 RESID 22 (Y): CA 54.666 54.666 55.262 -0.596 RESID 22 (Y): CB 39.667 39.667 38.150 1.517 RESID 22 (Y): H 7.769 7.769 6.967 0.802 RESID 23 (S): N 115.275 115.275 116.336 -1.061 RESID 23 (S): C 174.262 174.262 176.622 -2.360 RESID 23 (S): CA 55.888 55.888 58.204 -2.316 RESID 23 (S): CB 63.888 63.888 63.416 0.472 RESID 23 (S): H 8.483 8.483 8.543 -0.060 RESID 24 (W): N 127.826 127.826 125.523 2.303 RESID 24 (W): C 176.669 176.669 176.681 -0.012 RESID 24 (W): CA 59.385 59.385 58.208 1.177 RESID 24 (W): CB 29.479 29.479 28.197 1.282 RESID 24 (W): H 8.928 8.928 8.731 0.197 RESID 25 (S): N 111.710 111.710 116.127 -4.417 RESID 25 (S): C 174.974 174.974 175.137 -0.163 RESID 25 (S): CA 59.332 59.332 59.440 -0.108 RESID 25 (S): CB 61.888 61.888 63.066 -1.178 RESID 25 (S): H 8.146 8.146 6.801 1.345 RESID 26 (Q): N 119.553 119.553 115.631 3.922 RESID 26 (Q): C 175.991 175.991 174.495 1.496 RESID 26 (Q): CA 56.332 56.332 57.125 -0.793 RESID 26 (Q): CB 27.112 27.112 27.511 -0.399 RESID 26 (Q): H 7.319 7.319 7.974 -0.655 RESID 27 (F): N 116.264 116.264 115.605 0.659 RESID 27 (F): C 174.635 174.635 174.632 0.003 RESID 27 (F): CA 55.555 55.555 57.461 -1.906 RESID 27 (F): CB 38.556 38.556 39.181 -0.625 RESID 27 (F): H 7.109 7.109 7.901 -0.792 RESID 28 (S): N 114.011 114.011 115.945 -1.934 RESID 28 (S): C 173.313 173.313 174.833 -1.520 RESID 28 (S): CA 56.555 56.555 62.535 -5.981 RESID 28 (S): CB 62.665 62.665 63.678 -1.014 RESID 28 (S): H 7.058 7.058 8.161 -1.103 RESID 29 (D): N 123.008 123.008 118.393 4.615 RESID 29 (D): C 175.991 175.991 175.703 0.288 RESID 29 (D): CA 53.333 53.333 54.896 -1.563 RESID 29 (D): CB 39.889 39.889 39.952 -0.063 RESID 29 (D): H 8.220 8.220 8.615 -0.395 RESID 30 (V): N 119.570 119.570 112.571 6.999 RESID 30 (V): C 175.788 175.788 174.911 0.877 RESID 30 (V): CA 61.332 61.332 62.832 -1.500 RESID 30 (V): CB 31.889 31.889 29.531 2.358 RESID 30 (V): H 7.823 7.823 8.325 -0.502 RESID 31 (E): N 124.976 124.976 114.176 10.800 RESID 31 (E): C 176.229 176.229 175.751 0.478 RESID 31 (E): CA 55.397 55.397 58.195 -2.798 RESID 31 (E): CB 28.704 28.704 27.751 0.953 RESID 31 (E): H 8.390 8.390 8.130 0.260 RESID 32 (E): N 122.629 122.629 118.053 4.576 RESID 32 (E): C 175.788 175.788 176.807 -1.019 RESID 32 (E): CA 55.444 55.444 56.586 -1.142 RESID 32 (E): CB 29.001 29.001 30.996 -1.995 RESID 32 (E): H 8.307 8.307 7.994 0.313 RESID 33 (N): N 119.996 119.996 119.039 0.957 RESID 33 (N): C 174.601 174.601 174.172 0.429 RESID 33 (N): CA 52.555 52.555 53.349 -0.794 RESID 33 (N): CB 37.778 37.778 37.585 0.193 RESID 33 (N): H 8.386 8.386 8.520 -0.134 RESID 34 (R): N 122.424 122.424 120.704 1.720 RESID 34 (R): C 176.195 176.195 174.857 1.338 RESID 34 (R): CA 55.332 55.332 57.284 -1.952 RESID 34 (R): CB 29.334 29.334 28.651 0.683 RESID 34 (R): H 8.211 8.211 8.799 -0.588 RESID 35 (T): N 116.319 116.319 113.091 3.228 RESID 35 (T): C 174.093 174.093 173.132 0.961 RESID 35 (T): CA 60.999 60.999 62.442 -1.443 RESID 35 (T): CB 68.887 68.887 70.109 -1.222 RESID 35 (T): H 8.143 8.143 8.009 0.134 RESID 36 (E): N 123.405 123.405 119.515 3.890 RESID 36 (E): C 175.279 175.279 175.767 -0.488 RESID 36 (E): CA 55.397 55.397 57.485 -2.088 RESID 36 (E): CB 28.815 28.815 27.344 1.471 RESID 36 (E): H 8.270 8.270 8.295 -0.025 RESID 37 (A): N 126.500 126.500 123.261 3.239 RESID 37 (A): C 175.279 175.279 175.754 -0.475 RESID 37 (A): CA 49.638 49.638 49.637 0.001 RESID 37 (A): CB 17.074 17.074 19.603 -2.529 RESID 37 (A): H 8.170 8.170 7.707 0.463 RESID 39 (E): N 121.397 121.397 122.812 -1.415 RESID 39 (E): C 176.771 176.771 177.369 -0.598 RESID 39 (E): CA 55.999 55.999 57.795 -1.796 RESID 39 (E): CB 29.001 29.001 30.021 -1.020 RESID 39 (E): H 8.480 8.480 8.594 -0.114 RESID 40 (G): N 110.587 110.587 106.697 3.890 RESID 40 (G): C 174.330 174.330 174.366 -0.036 RESID 40 (G): CA 44.555 44.555 46.350 -1.795 RESID 40 (G): H 8.388 8.388 8.382 0.006 RESID 41 (T): N 113.357 113.357 108.837 4.520 RESID 41 (T): C 175.279 175.279 174.148 1.131 RESID 41 (T): CA 61.332 61.332 61.907 -0.575 RESID 41 (T): CB 68.887 68.887 70.125 -1.238 RESID 41 (T): H 8.072 8.072 7.701 0.371 RESID 42 (E): N 123.483 123.483 119.934 3.549 RESID 42 (E): C 177.076 177.076 176.038 1.038 RESID 42 (E): CA 56.505 56.505 57.645 -1.140 RESID 42 (E): CB 28.040 28.040 30.436 -2.396 RESID 42 (E): H 8.741 8.741 8.203 0.538 RESID 43 (S): N 115.380 115.380 115.949 -0.569 RESID 43 (S): C 175.483 175.483 174.419 1.064 RESID 43 (S): CA 57.999 57.999 61.221 -3.223 RESID 43 (S): CB 62.221 62.221 63.363 -1.142 RESID 43 (S): H 8.297 8.297 8.677 -0.380 RESID 86 (V): N 118.964 118.964 121.497 -2.533 RESID 86 (V): C 176.466 176.466 176.194 0.272 RESID 86 (V): CA 64.999 64.999 65.246 -0.247 RESID 86 (V): CB 30.112 30.112 31.685 -1.573 RESID 86 (V): H 7.342 7.342 8.395 -1.053 RESID 87 (K): N 118.061 118.061 120.000 -1.939 RESID 87 (K): C 178.669 178.669 178.401 0.268 RESID 87 (K): CA 58.443 58.443 59.589 -1.146 RESID 87 (K): CB 30.778 30.778 32.206 -1.428 RESID 87 (K): H 7.312 7.312 7.894 -0.582 RESID 88 (Q): N 116.417 116.417 119.055 -2.638 RESID 88 (Q): C 177.212 177.212 178.007 -0.795 RESID 88 (Q): CA 57.888 57.888 58.598 -0.710 RESID 88 (Q): CB 26.890 26.890 28.679 -1.789 RESID 88 (Q): H 7.924 7.924 7.909 0.015 RESID 89 (A): N 120.666 120.666 123.073 -2.407 RESID 89 (A): C 179.076 179.076 179.165 -0.089 RESID 89 (A): CA 53.999 53.999 55.048 -1.049 RESID 89 (A): CB 17.113 17.113 18.193 -1.080 RESID 89 (A): H 7.605 7.605 8.141 -0.536 RESID 90 (L): N 119.883 119.883 118.953 0.930 RESID 90 (L): C 179.178 179.178 178.768 0.410 RESID 90 (L): CA 57.332 57.332 58.210 -0.878 RESID 90 (L): CB 40.889 40.889 41.529 -0.640 RESID 90 (L): H 8.283 8.283 7.226 1.057 RESID 91 (R): N 118.692 118.692 118.655 0.037 RESID 91 (R): C 178.432 178.432 178.338 0.094 RESID 91 (R): CA 59.666 59.666 59.531 0.135 RESID 91 (R): CB 29.334 29.334 30.017 -0.683 RESID 91 (R): H 8.011 8.011 7.694 0.317 RESID 92 (E): N 116.799 116.799 118.330 -1.531 RESID 92 (E): C 179.788 179.788 178.770 1.018 RESID 92 (E): CA 58.110 58.110 58.630 -0.520 RESID 92 (E): CB 27.890 27.890 29.169 -1.279 RESID 92 (E): H 7.802 7.802 7.614 0.188 RESID 93 (A): N 124.583 124.583 122.355 2.228 RESID 93 (A): C 180.161 180.161 179.696 0.465 RESID 93 (A): CA 54.290 54.290 55.275 -0.985 RESID 93 (A): CB 18.071 18.071 18.451 -0.380 RESID 93 (A): H 8.795 8.795 7.984 0.811 RESID 94 (G): N 107.341 107.341 104.562 2.779 RESID 94 (G): C 175.673 175.673 174.760 0.913 RESID 94 (G): CA 46.333 46.333 46.078 0.255 RESID 94 (G): H 8.949 8.949 7.813 1.136 RESID 95 (D): N 122.494 122.494 119.356 3.138 RESID 95 (D): C 175.822 175.822 177.001 -1.179 RESID 95 (D): CA 62.448 62.448 54.917 7.531 RESID 95 (D): CB 38.604 38.604 41.076 -2.472 RESID 95 (D): H 8.129 8.129 7.666 0.463 RESID 96 (E): N 123.198 123.198 119.335 3.863 RESID 96 (E): C 177.367 177.367 177.785 -0.418 RESID 96 (E): CA 57.391 57.391 58.044 -0.653 RESID 96 (E): CB 27.929 27.929 30.072 -2.143 RESID 96 (E): H 8.691 8.691 7.593 1.098 RESID 97 (F): N 113.232 113.232 116.662 -3.430 RESID 97 (F): C 175.163 175.163 176.319 -1.156 RESID 97 (F): CA 61.888 61.888 58.246 3.642 RESID 97 (F): H 7.939 7.939 7.814 0.125 N HA C CA CB H RESID 2 (S): 3.199 ----- -0.144 0.737 -2.138 -0.334 RESID 3 (Q): 0.461 ----- -0.457 -3.208 -0.805 0.049 RESID 4 (S): 2.317 ----- 0.058 -1.472 -0.158 -0.385 RESID 5 (N): 1.167 ----- -0.367 -0.906 -0.597 -0.091 RESID 6 (R): -1.447 ----- -1.006 -2.442 -1.961 0.273 RESID 7 (E): -1.177 ----- 0.674 -0.697 -1.478 0.149 RESID 8 (L): -1.046 ----- -0.373 -1.263 -2.052 0.245 RESID 9 (V): 2.432 ----- -1.061 0.552 0.295 -0.709 RESID 10 (V): -3.162 ----- 0.741 -0.148 -1.036 0.850 RESID 11 (D): -1.157 ----- -1.060 0.974 1.174 -0.356 RESID 12 (F): 1.263 ----- 0.353 1.377 -0.268 0.207 RESID 13 (L): -5.191 ----- 0.887 0.627 -0.606 1.538 RESID 14 (S): -1.150 ----- -0.204 -0.073 -1.962 -0.081 RESID 15 (Y): 0.931 ----- 0.747 -1.623 -2.126 -0.174 RESID 16 (K): 1.274 ----- 0.746 -2.185 -3.719 0.466 RESID 17 (L): -2.033 ----- 1.305 0.401 -2.045 -0.174 RESID 18 (S): 3.090 ----- 1.510 -0.742 -1.224 0.299 RESID 19 (Q): 2.589 ----- 0.251 -0.199 -1.894 0.144 RESID 20 (K): -0.588 ----- 0.390 -3.138 -2.029 -0.842 RESID 21 (G): -1.896 ----- -0.275 -0.634 ----- -0.021 RESID 22 (Y): 2.577 ----- -1.453 -0.596 1.517 0.802 RESID 23 (S): -1.061 ----- -2.360 -2.316 0.472 -0.060 RESID 24 (W): 2.303 ----- -0.012 1.177 1.282 0.197 RESID 25 (S): -4.417 ----- -0.163 -0.108 -1.178 1.345 RESID 26 (Q): 3.922 ----- 1.496 -0.793 -0.399 -0.655 RESID 27 (F): 0.659 ----- 0.003 -1.906 -0.625 -0.792 RESID 28 (S): -1.934 ----- -1.520 -5.981 -1.014 -1.103 RESID 29 (D): 4.615 ----- 0.288 -1.563 -0.063 -0.395 RESID 30 (V): 6.999 ----- 0.877 -1.500 2.358 -0.502 RESID 31 (E): 10.800 ----- 0.478 -2.798 0.953 0.260 RESID 32 (E): 4.576 ----- -1.019 -1.142 -1.995 0.313 RESID 33 (N): 0.957 ----- 0.429 -0.794 0.193 -0.134 RESID 34 (R): 1.720 ----- 1.338 -1.952 0.683 -0.588 RESID 35 (T): 3.228 ----- 0.961 -1.443 -1.222 0.134 RESID 36 (E): 3.890 ----- -0.488 -2.088 1.471 -0.025 RESID 37 (A): 3.239 ----- -0.475 0.001 -2.529 0.463 RESID 39 (E): -1.415 ----- -0.598 -1.796 -1.020 -0.114 RESID 40 (G): 3.890 ----- -0.036 -1.795 ----- 0.006 RESID 41 (T): 4.520 ----- 1.131 -0.575 -1.238 0.371 RESID 42 (E): 3.549 ----- 1.038 -1.140 -2.396 0.538 RESID 43 (S): -0.569 ----- 1.064 -3.223 -1.142 -0.380 RESID 86 (V): -2.533 ----- 0.272 -0.247 -1.573 -1.053 RESID 87 (K): -1.939 ----- 0.268 -1.146 -1.428 -0.582 RESID 88 (Q): -2.638 ----- -0.795 -0.710 -1.789 0.015 RESID 89 (A): -2.407 ----- -0.089 -1.049 -1.080 -0.536 RESID 90 (L): 0.930 ----- 0.410 -0.878 -0.640 1.057 RESID 91 (R): 0.037 ----- 0.094 0.135 -0.683 0.317 RESID 92 (E): -1.531 ----- 1.018 -0.520 -1.279 0.188 RESID 93 (A): 2.228 ----- 0.465 -0.985 -0.380 0.811 RESID 94 (G): 2.779 ----- 0.913 0.255 ----- 1.136 RESID 95 (D): 3.138 ----- -1.179 7.531 -2.472 0.463 RESID 96 (E): 3.863 ----- -0.418 -0.653 -2.143 1.098 RESID 97 (F): -3.430 ----- -1.156 3.642 ----- 0.125 DATA CS_STAT_INFO N RMS: 3.111 ppm Count: 54 Average Difference: -0.954 +/- 2.989 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.847 ppm Count: 54 Average Difference: -0.070 +/- 0.852 ppm DATA CS_STAT_INFO CA RMS: 1.979 ppm Count: 54 Average Difference: 0.785 +/- 1.834 ppm DATA CS_STAT_INFO CB RMS: 1.538 ppm Count: 50 Average Difference: 0.919 +/- 1.246 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 54 Average Difference: -0.081 +/- 0.586 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.233 120.233 117.242 2.991 RESID 1 (M): C 176.466 176.466 175.607 0.859 RESID 1 (M): CA 54.999 54.999 57.610 -2.611 RESID 1 (M): CB 31.334 31.334 31.891 -0.557 RESID 1 (M): H 8.288 8.288 8.188 0.100 RESID 2 (S): N 117.150 117.150 111.972 5.178 RESID 2 (S): C 175.585 175.585 174.965 0.620 RESID 2 (S): CA 58.221 58.221 59.460 -1.239 RESID 2 (S): CB 62.221 62.221 62.264 -0.043 RESID 2 (S): H 8.191 8.191 8.453 -0.262 RESID 3 (Q): N 122.952 122.952 118.125 4.827 RESID 3 (Q): C 176.703 176.703 177.708 -1.005 RESID 3 (Q): CA 55.888 55.888 58.249 -2.361 RESID 3 (Q): CB 27.445 27.445 28.848 -1.403 RESID 3 (Q): H 8.334 8.334 8.365 -0.031 RESID 4 (S): N 117.024 117.024 115.322 1.702 RESID 4 (S): C 176.059 176.059 175.711 0.348 RESID 4 (S): CA 59.443 59.443 59.941 -0.498 RESID 4 (S): CB 61.888 61.888 62.719 -0.831 RESID 4 (S): H 8.300 8.300 8.565 -0.265 RESID 5 (N): N 122.025 122.025 121.801 0.224 RESID 5 (N): C 177.049 177.049 177.341 -0.292 RESID 5 (N): CA 55.110 55.110 56.309 -1.199 RESID 5 (N): CB 37.454 37.454 38.235 -0.781 RESID 5 (N): H 8.517 8.517 8.458 0.059 RESID 6 (R): N 119.117 119.117 119.717 -0.600 RESID 6 (R): C 177.144 177.144 178.520 -1.376 RESID 6 (R): CA 57.366 57.366 60.069 -2.703 RESID 6 (R): CB 28.348 28.348 30.448 -2.100 RESID 6 (R): H 8.194 8.194 7.681 0.513 RESID 7 (E): N 117.987 117.987 119.983 -1.996 RESID 7 (E): C 179.178 179.178 179.163 0.015 RESID 7 (E): CA 58.332 58.332 59.160 -0.828 RESID 7 (E): CB 28.112 28.112 29.495 -1.383 RESID 7 (E): H 7.902 7.902 7.659 0.243 RESID 8 (L): N 120.359 120.359 121.765 -1.406 RESID 8 (L): C 178.161 178.161 178.744 -0.583 RESID 8 (L): CA 56.999 56.999 58.463 -1.464 RESID 8 (L): CB 40.222 40.222 42.603 -2.381 RESID 8 (L): H 7.690 7.690 8.632 -0.942 RESID 9 (V): N 117.926 117.926 117.542 0.384 RESID 9 (V): C 176.839 176.839 178.116 -1.277 RESID 9 (V): CA 66.554 66.554 65.706 0.848 RESID 9 (V): CB 31.001 31.001 30.625 0.376 RESID 9 (V): H 7.512 7.512 8.156 -0.644 RESID 10 (V): N 117.730 117.730 122.026 -4.296 RESID 10 (V): C 178.364 178.364 177.693 0.671 RESID 10 (V): CA 65.999 65.999 67.808 -1.809 RESID 10 (V): CB 30.112 30.112 31.461 -1.349 RESID 10 (V): H 8.254 8.254 8.157 0.097 RESID 11 (D): N 121.346 121.346 121.427 -0.081 RESID 11 (D): C 177.212 177.212 178.813 -1.601 RESID 11 (D): CA 57.999 57.999 57.408 0.591 RESID 11 (D): CB 42.111 42.111 40.889 1.222 RESID 11 (D): H 8.029 8.029 8.736 -0.707 RESID 12 (F): N 120.632 120.632 119.513 1.119 RESID 12 (F): C 177.890 177.890 177.587 0.303 RESID 12 (F): CA 62.110 62.110 62.198 -0.088 RESID 12 (F): CB 38.778 38.778 39.330 -0.552 RESID 12 (F): H 8.120 8.120 7.989 0.131 RESID 13 (L): N 117.068 117.068 121.277 -4.209 RESID 13 (L): C 179.280 179.280 178.338 0.942 RESID 13 (L): CA 57.555 57.555 57.745 -0.190 RESID 13 (L): CB 40.222 40.222 41.142 -0.920 RESID 13 (L): H 8.770 8.770 8.378 0.392 RESID 14 (S): N 114.398 114.398 115.744 -1.346 RESID 14 (S): C 176.941 176.941 177.125 -0.184 RESID 14 (S): CA 61.777 61.777 61.492 0.285 RESID 14 (S): CB 60.824 60.824 62.234 -1.411 RESID 14 (S): H 8.407 8.407 8.560 -0.153 RESID 15 (Y): N 125.435 125.435 124.556 0.879 RESID 15 (Y): C 177.991 177.991 177.225 0.766 RESID 15 (Y): CA 59.274 59.274 61.648 -2.374 RESID 15 (Y): CB 36.457 36.457 38.411 -1.954 RESID 15 (Y): H 8.129 8.129 7.613 0.516 RESID 16 (K): N 120.549 120.549 118.579 1.970 RESID 16 (K): C 180.127 180.127 179.479 0.648 RESID 16 (K): CA 56.221 56.221 58.372 -2.151 RESID 16 (K): CB 28.223 28.223 32.420 -4.197 RESID 16 (K): H 8.150 8.150 7.650 0.500 RESID 17 (L): N 118.843 118.843 121.346 -2.503 RESID 17 (L): C 179.653 179.653 178.176 1.477 RESID 17 (L): CA 57.777 57.777 57.575 0.202 RESID 17 (L): CB 39.667 39.667 40.938 -1.272 RESID 17 (L): H 8.581 8.581 8.730 -0.149 RESID 18 (S): N 117.814 117.814 114.706 3.108 RESID 18 (S): C 178.297 178.297 176.921 1.376 RESID 18 (S): CA 60.492 60.492 61.153 -0.661 RESID 18 (S): CB 61.600 61.600 62.678 -1.078 RESID 18 (S): H 8.272 8.272 8.127 0.145 RESID 19 (Q): N 123.182 123.182 120.013 3.169 RESID 19 (Q): C 176.941 176.941 176.952 -0.011 RESID 19 (Q): CA 57.666 57.666 57.758 -0.092 RESID 19 (Q): CB 27.334 27.334 28.974 -1.640 RESID 19 (Q): H 7.562 7.562 7.685 -0.123 RESID 20 (K): N 116.732 116.732 115.702 1.030 RESID 20 (K): C 175.178 175.178 175.750 -0.572 RESID 20 (K): CA 52.999 52.999 55.452 -2.453 RESID 20 (K): CB 31.445 31.445 34.207 -2.762 RESID 20 (K): H 7.114 7.114 8.049 -0.935 RESID 21 (G): N 105.804 105.804 107.178 -1.374 RESID 21 (G): C 173.652 173.652 172.877 0.775 RESID 21 (G): CA 44.210 44.210 46.182 -1.972 RESID 21 (G): H 7.451 7.451 7.585 -0.134 RESID 22 (Y): N 120.097 120.097 118.262 1.835 RESID 22 (Y): C 174.737 174.737 173.376 1.361 RESID 22 (Y): CA 54.666 54.666 57.485 -2.819 RESID 22 (Y): CB 39.667 39.667 42.138 -2.471 RESID 22 (Y): H 7.769 7.769 7.928 -0.159 RESID 23 (S): N 115.275 115.275 116.245 -0.970 RESID 23 (S): C 174.262 174.262 173.380 0.882 RESID 23 (S): CA 55.888 55.888 56.960 -1.072 RESID 23 (S): CB 63.888 63.888 63.766 0.122 RESID 23 (S): H 8.483 8.483 8.659 -0.176 RESID 24 (W): N 127.826 127.826 123.003 4.823 RESID 24 (W): C 176.669 176.669 176.236 0.433 RESID 24 (W): CA 59.385 59.385 58.048 1.337 RESID 24 (W): CB 29.479 29.479 26.999 2.480 RESID 24 (W): H 8.928 8.928 8.966 -0.038 RESID 25 (S): N 111.710 111.710 113.716 -2.006 RESID 25 (S): C 174.974 174.974 175.221 -0.247 RESID 25 (S): CA 59.332 59.332 59.357 -0.025 RESID 25 (S): CB 61.888 61.888 62.944 -1.056 RESID 25 (S): H 8.146 8.146 8.267 -0.121 RESID 26 (Q): N 119.553 119.553 117.367 2.186 RESID 26 (Q): C 175.991 175.991 176.740 -0.749 RESID 26 (Q): CA 56.332 56.332 56.359 -0.027 RESID 26 (Q): CB 27.112 27.112 29.241 -2.129 RESID 26 (Q): H 7.319 7.319 7.988 -0.669 RESID 27 (F): N 116.264 116.264 118.952 -2.688 RESID 27 (F): C 174.635 174.635 177.547 -2.912 RESID 27 (F): CA 55.555 55.555 61.780 -6.225 RESID 27 (F): CB 38.556 38.556 39.376 -0.820 RESID 27 (F): H 7.109 7.109 7.962 -0.853 RESID 28 (S): N 114.011 114.011 110.609 3.402 RESID 28 (S): C 173.313 173.313 172.598 0.715 RESID 28 (S): CA 56.555 56.555 59.854 -3.299 RESID 28 (S): CB 62.665 62.665 63.706 -1.041 RESID 28 (S): H 7.058 7.058 8.299 -1.241 RESID 29 (D): N 123.008 123.008 120.339 2.669 RESID 29 (D): C 175.991 175.991 176.121 -0.130 RESID 29 (D): CA 53.333 53.333 54.144 -0.811 RESID 29 (D): CB 39.889 39.889 40.699 -0.810 RESID 29 (D): H 8.220 8.220 8.182 0.038 RESID 30 (V): N 119.570 119.570 118.407 1.163 RESID 30 (V): C 175.788 175.788 175.595 0.193 RESID 30 (V): CA 61.332 61.332 63.566 -2.234 RESID 30 (V): CB 31.889 31.889 31.789 0.100 RESID 30 (V): H 7.823 7.823 7.969 -0.146 RESID 31 (E): N 124.976 124.976 116.888 8.088 RESID 31 (E): C 176.229 176.229 174.309 1.920 RESID 31 (E): CA 55.397 55.397 56.143 -0.746 RESID 31 (E): CB 28.704 28.704 28.820 -0.116 RESID 31 (E): H 8.390 8.390 7.605 0.785 RESID 32 (E): N 122.629 122.629 118.840 3.789 RESID 32 (E): C 175.788 175.788 176.070 -0.282 RESID 32 (E): CA 55.444 55.444 56.639 -1.195 RESID 32 (E): CB 29.001 29.001 28.956 0.045 RESID 32 (E): H 8.307 8.307 8.146 0.161 RESID 33 (N): N 119.996 119.996 117.590 2.406 RESID 33 (N): C 174.601 174.601 175.131 -0.530 RESID 33 (N): CA 52.555 52.555 53.725 -1.170 RESID 33 (N): CB 37.778 37.778 38.867 -1.089 RESID 33 (N): H 8.386 8.386 7.840 0.546 RESID 34 (R): N 122.424 122.424 120.485 1.939 RESID 34 (R): C 176.195 176.195 176.712 -0.517 RESID 34 (R): CA 55.332 55.332 56.069 -0.737 RESID 34 (R): CB 29.334 29.334 29.398 -0.064 RESID 34 (R): H 8.211 8.211 8.490 -0.279 RESID 35 (T): N 116.319 116.319 113.204 3.115 RESID 35 (T): C 174.093 174.093 175.191 -1.098 RESID 35 (T): CA 60.999 60.999 64.612 -3.613 RESID 35 (T): CB 68.887 68.887 69.251 -0.364 RESID 35 (T): H 8.143 8.143 8.331 -0.188 RESID 36 (E): N 123.405 123.405 116.723 6.682 RESID 36 (E): C 175.279 175.279 174.609 0.670 RESID 36 (E): CA 55.397 55.397 56.567 -1.170 RESID 36 (E): CB 28.815 28.815 30.258 -1.443 RESID 36 (E): H 8.270 8.270 7.886 0.384 RESID 37 (A): N 126.500 126.500 123.051 3.449 RESID 37 (A): C 175.279 175.279 176.195 -0.916 RESID 37 (A): CA 49.638 49.638 50.290 -0.652 RESID 37 (A): CB 17.074 17.074 19.278 -2.204 RESID 37 (A): H 8.170 8.170 7.889 0.281 RESID 39 (E): N 121.397 121.397 116.367 5.030 RESID 39 (E): C 176.771 176.771 175.150 1.621 RESID 39 (E): CA 55.999 55.999 56.924 -0.925 RESID 39 (E): CB 29.001 29.001 30.823 -1.822 RESID 39 (E): H 8.480 8.480 8.096 0.384 RESID 40 (G): N 110.587 110.587 109.026 1.561 RESID 40 (G): C 174.330 174.330 173.575 0.755 RESID 40 (G): CA 44.555 44.555 45.859 -1.304 RESID 40 (G): H 8.388 8.388 7.985 0.403 RESID 41 (T): N 113.357 113.357 113.139 0.218 RESID 41 (T): C 175.279 175.279 173.932 1.347 RESID 41 (T): CA 61.332 61.332 61.696 -0.364 RESID 41 (T): CB 68.887 68.887 67.800 1.087 RESID 41 (T): H 8.072 8.072 8.271 -0.199 RESID 42 (E): N 123.483 123.483 120.736 2.747 RESID 42 (E): C 177.076 177.076 177.024 0.052 RESID 42 (E): CA 56.505 56.505 57.696 -1.190 RESID 42 (E): CB 28.040 28.040 30.309 -2.269 RESID 42 (E): H 8.741 8.741 8.247 0.494 RESID 43 (S): N 115.380 115.380 115.897 -0.517 RESID 43 (S): C 175.483 175.483 174.795 0.688 RESID 43 (S): CA 57.999 57.999 60.312 -2.313 RESID 43 (S): CB 62.221 62.221 63.578 -1.357 RESID 43 (S): H 8.297 8.297 8.339 -0.042 RESID 86 (V): N 118.964 118.964 121.530 -2.566 RESID 86 (V): C 176.466 176.466 176.326 0.140 RESID 86 (V): CA 64.999 64.999 65.807 -0.808 RESID 86 (V): CB 30.112 30.112 32.014 -1.902 RESID 86 (V): H 7.342 7.342 8.198 -0.856 RESID 87 (K): N 118.061 118.061 118.924 -0.863 RESID 87 (K): C 178.669 178.669 178.597 0.072 RESID 87 (K): CA 58.443 58.443 59.632 -1.189 RESID 87 (K): CB 30.778 30.778 32.200 -1.422 RESID 87 (K): H 7.312 7.312 7.530 -0.218 RESID 88 (Q): N 116.417 116.417 118.635 -2.218 RESID 88 (Q): C 177.212 177.212 178.087 -0.875 RESID 88 (Q): CA 57.888 57.888 58.374 -0.486 RESID 88 (Q): CB 26.890 26.890 28.266 -1.376 RESID 88 (Q): H 7.924 7.924 7.712 0.212 RESID 89 (A): N 120.666 120.666 122.741 -2.075 RESID 89 (A): C 179.076 179.076 178.887 0.189 RESID 89 (A): CA 53.999 53.999 54.855 -0.856 RESID 89 (A): CB 17.113 17.113 18.323 -1.210 RESID 89 (A): H 7.605 7.605 8.255 -0.650 RESID 90 (L): N 119.883 119.883 119.027 0.856 RESID 90 (L): C 179.178 179.178 178.601 0.577 RESID 90 (L): CA 57.332 57.332 58.020 -0.688 RESID 90 (L): CB 40.889 40.889 41.272 -0.383 RESID 90 (L): H 8.283 8.283 7.436 0.847 RESID 91 (R): N 118.692 118.692 117.376 1.316 RESID 91 (R): C 178.432 178.432 178.508 -0.076 RESID 91 (R): CA 59.666 59.666 58.076 1.590 RESID 91 (R): CB 29.334 29.334 29.679 -0.345 RESID 91 (R): H 8.011 8.011 7.472 0.539 RESID 92 (E): N 116.799 116.799 119.871 -3.072 RESID 92 (E): C 179.788 179.788 179.097 0.691 RESID 92 (E): CA 58.110 58.110 59.390 -1.280 RESID 92 (E): CB 27.890 27.890 29.413 -1.523 RESID 92 (E): H 7.802 7.802 7.669 0.133 RESID 93 (A): N 124.583 124.583 120.200 4.383 RESID 93 (A): C 180.161 180.161 180.338 -0.177 RESID 93 (A): CA 54.290 54.290 54.347 -0.057 RESID 93 (A): CB 18.071 18.071 18.457 -0.386 RESID 93 (A): H 8.795 8.795 8.059 0.736 RESID 94 (G): N 107.341 107.341 106.902 0.439 RESID 94 (G): C 175.673 175.673 175.076 0.597 RESID 94 (G): CA 46.333 46.333 46.958 -0.625 RESID 94 (G): H 8.949 8.949 7.947 1.002 RESID 95 (D): N 122.494 122.494 117.045 5.449 RESID 95 (D): C 175.822 175.822 176.212 -0.390 RESID 95 (D): CA 62.448 62.448 53.271 9.177 RESID 95 (D): CB 38.604 38.604 41.819 -3.215 RESID 95 (D): H 8.129 8.129 7.641 0.488 RESID 96 (E): N 123.198 123.198 119.257 3.941 RESID 96 (E): C 177.367 177.367 176.941 0.426 RESID 96 (E): CA 57.391 57.391 58.557 -1.166 RESID 96 (E): CB 27.929 27.929 30.276 -2.347 RESID 96 (E): H 8.691 8.691 7.990 0.701 RESID 97 (F): N 113.232 113.232 119.282 -6.050 RESID 97 (F): C 175.163 175.163 177.203 -2.040 RESID 97 (F): CA 61.888 61.888 60.405 1.483 RESID 97 (F): H 7.939 7.939 7.760 0.179 N HA C CA CB H RESID 2 (S): 5.178 ----- 0.620 -1.239 -0.043 -0.262 RESID 3 (Q): 4.827 ----- -1.005 -2.361 -1.403 -0.031 RESID 4 (S): 1.702 ----- 0.348 -0.498 -0.831 -0.265 RESID 5 (N): 0.224 ----- -0.292 -1.199 -0.781 0.059 RESID 6 (R): -0.600 ----- -1.376 -2.703 -2.100 0.513 RESID 7 (E): -1.996 ----- 0.015 -0.828 -1.383 0.243 RESID 8 (L): -1.406 ----- -0.583 -1.464 -2.381 -0.942 RESID 9 (V): 0.384 ----- -1.277 0.848 0.376 -0.644 RESID 10 (V): -4.296 ----- 0.671 -1.809 -1.349 0.097 RESID 11 (D): -0.081 ----- -1.601 0.591 1.222 -0.707 RESID 12 (F): 1.119 ----- 0.303 -0.088 -0.552 0.131 RESID 13 (L): -4.209 ----- 0.942 -0.190 -0.920 0.392 RESID 14 (S): -1.346 ----- -0.184 0.285 -1.411 -0.153 RESID 15 (Y): 0.879 ----- 0.766 -2.374 -1.954 0.516 RESID 16 (K): 1.970 ----- 0.648 -2.151 -4.197 0.500 RESID 17 (L): -2.503 ----- 1.477 0.202 -1.272 -0.149 RESID 18 (S): 3.108 ----- 1.376 -0.661 -1.078 0.145 RESID 19 (Q): 3.169 ----- -0.011 -0.092 -1.640 -0.123 RESID 20 (K): 1.030 ----- -0.572 -2.453 -2.762 -0.935 RESID 21 (G): -1.374 ----- 0.775 -1.972 ----- -0.134 RESID 22 (Y): 1.835 ----- 1.361 -2.819 -2.471 -0.159 RESID 23 (S): -0.970 ----- 0.882 -1.072 0.122 -0.176 RESID 24 (W): 4.823 ----- 0.433 1.337 2.480 -0.038 RESID 25 (S): -2.006 ----- -0.247 -0.025 -1.056 -0.121 RESID 26 (Q): 2.186 ----- -0.749 -0.027 -2.129 -0.669 RESID 27 (F): -2.688 ----- -2.912 -6.225 -0.820 -0.853 RESID 28 (S): 3.402 ----- 0.715 -3.299 -1.041 -1.241 RESID 29 (D): 2.669 ----- -0.130 -0.811 -0.810 0.038 RESID 30 (V): 1.163 ----- 0.193 -2.234 0.100 -0.146 RESID 31 (E): 8.088 ----- 1.920 -0.746 -0.116 0.785 RESID 32 (E): 3.789 ----- -0.282 -1.195 0.045 0.161 RESID 33 (N): 2.406 ----- -0.530 -1.170 -1.089 0.546 RESID 34 (R): 1.939 ----- -0.517 -0.737 -0.064 -0.279 RESID 35 (T): 3.115 ----- -1.098 -3.613 -0.364 -0.188 RESID 36 (E): 6.682 ----- 0.670 -1.170 -1.443 0.384 RESID 37 (A): 3.449 ----- -0.916 -0.652 -2.204 0.281 RESID 39 (E): 5.030 ----- 1.621 -0.925 -1.822 0.384 RESID 40 (G): 1.561 ----- 0.755 -1.304 ----- 0.403 RESID 41 (T): 0.218 ----- 1.347 -0.364 1.087 -0.199 RESID 42 (E): 2.747 ----- 0.052 -1.190 -2.269 0.494 RESID 43 (S): -0.517 ----- 0.688 -2.313 -1.357 -0.042 RESID 86 (V): -2.566 ----- 0.140 -0.808 -1.902 -0.856 RESID 87 (K): -0.863 ----- 0.072 -1.189 -1.422 -0.218 RESID 88 (Q): -2.218 ----- -0.875 -0.486 -1.376 0.212 RESID 89 (A): -2.075 ----- 0.189 -0.856 -1.210 -0.650 RESID 90 (L): 0.856 ----- 0.577 -0.688 -0.383 0.847 RESID 91 (R): 1.316 ----- -0.076 1.590 -0.345 0.539 RESID 92 (E): -3.072 ----- 0.691 -1.280 -1.523 0.133 RESID 93 (A): 4.383 ----- -0.177 -0.057 -0.386 0.736 RESID 94 (G): 0.439 ----- 0.597 -0.625 ----- 1.002 RESID 95 (D): 5.449 ----- -0.390 9.177 -3.215 0.488 RESID 96 (E): 3.941 ----- 0.426 -1.166 -2.347 0.701 RESID 97 (F): -6.050 ----- -2.040 1.483 ----- 0.179 DATA CS_STAT_INFO N RMS: 3.120 ppm Count: 54 Average Difference: -1.060 +/- 2.962 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.938 ppm Count: 54 Average Difference: -0.079 +/- 0.944 ppm DATA CS_STAT_INFO CA RMS: 2.113 ppm Count: 54 Average Difference: 0.893 +/- 1.933 ppm DATA CS_STAT_INFO CB RMS: 1.577 ppm Count: 50 Average Difference: 1.087 +/- 1.155 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 54 Average Difference: -0.015 +/- 0.499 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.233 120.233 120.964 -0.731 RESID 1 (M): C 176.466 176.466 175.926 0.540 RESID 1 (M): CA 54.999 54.999 55.821 -0.822 RESID 1 (M): CB 31.334 31.334 34.605 -3.271 RESID 1 (M): H 8.288 8.288 8.433 -0.145 RESID 2 (S): N 117.150 117.150 112.778 4.372 RESID 2 (S): C 175.585 175.585 175.592 -0.007 RESID 2 (S): CA 58.221 58.221 59.672 -1.451 RESID 2 (S): CB 62.221 62.221 63.316 -1.095 RESID 2 (S): H 8.191 8.191 8.050 0.141 RESID 3 (Q): N 122.952 122.952 121.783 1.169 RESID 3 (Q): C 176.703 176.703 177.742 -1.039 RESID 3 (Q): CA 55.888 55.888 58.725 -2.837 RESID 3 (Q): CB 27.445 27.445 28.657 -1.212 RESID 3 (Q): H 8.334 8.334 8.636 -0.302 RESID 4 (S): N 117.024 117.024 114.188 2.836 RESID 4 (S): C 176.059 176.059 176.305 -0.246 RESID 4 (S): CA 59.443 59.443 60.800 -1.357 RESID 4 (S): CB 61.888 61.888 62.801 -0.913 RESID 4 (S): H 8.300 8.300 8.545 -0.245 RESID 5 (N): N 122.025 122.025 119.850 2.175 RESID 5 (N): C 177.049 177.049 177.618 -0.569 RESID 5 (N): CA 55.110 55.110 56.032 -0.922 RESID 5 (N): CB 37.454 37.454 38.105 -0.652 RESID 5 (N): H 8.517 8.517 8.422 0.095 RESID 6 (R): N 119.117 119.117 120.489 -1.372 RESID 6 (R): C 177.144 177.144 178.903 -1.759 RESID 6 (R): CA 57.366 57.366 59.979 -2.613 RESID 6 (R): CB 28.348 28.348 30.381 -2.033 RESID 6 (R): H 8.194 8.194 7.690 0.504 RESID 7 (E): N 117.987 117.987 119.453 -1.466 RESID 7 (E): C 179.178 179.178 178.764 0.414 RESID 7 (E): CA 58.332 58.332 59.233 -0.901 RESID 7 (E): CB 28.112 28.112 29.597 -1.485 RESID 7 (E): H 7.902 7.902 7.767 0.135 RESID 8 (L): N 120.359 120.359 121.599 -1.240 RESID 8 (L): C 178.161 178.161 178.248 -0.087 RESID 8 (L): CA 56.999 56.999 58.814 -1.815 RESID 8 (L): CB 40.222 40.222 42.184 -1.962 RESID 8 (L): H 7.690 7.690 8.047 -0.357 RESID 9 (V): N 117.926 117.926 116.624 1.302 RESID 9 (V): C 176.839 176.839 177.786 -0.947 RESID 9 (V): CA 66.554 66.554 66.206 0.348 RESID 9 (V): CB 31.001 31.001 30.801 0.200 RESID 9 (V): H 7.512 7.512 8.287 -0.775 RESID 10 (V): N 117.730 117.730 120.987 -3.257 RESID 10 (V): C 178.364 178.364 177.649 0.715 RESID 10 (V): CA 65.999 65.999 67.026 -1.027 RESID 10 (V): CB 30.112 30.112 30.902 -0.790 RESID 10 (V): H 8.254 8.254 7.505 0.749 RESID 11 (D): N 121.346 121.346 120.878 0.468 RESID 11 (D): C 177.212 177.212 178.718 -1.506 RESID 11 (D): CA 57.999 57.999 57.644 0.355 RESID 11 (D): CB 42.111 42.111 40.714 1.397 RESID 11 (D): H 8.029 8.029 8.424 -0.395 RESID 12 (F): N 120.632 120.632 119.461 1.171 RESID 12 (F): C 177.890 177.890 178.067 -0.177 RESID 12 (F): CA 62.110 62.110 61.479 0.631 RESID 12 (F): CB 38.778 38.778 38.823 -0.045 RESID 12 (F): H 8.120 8.120 7.869 0.251 RESID 13 (L): N 117.068 117.068 120.557 -3.489 RESID 13 (L): C 179.280 179.280 178.925 0.355 RESID 13 (L): CA 57.555 57.555 57.978 -0.423 RESID 13 (L): CB 40.222 40.222 40.781 -0.559 RESID 13 (L): H 8.770 8.770 8.326 0.444 RESID 14 (S): N 114.398 114.398 114.440 -0.042 RESID 14 (S): C 176.941 176.941 176.752 0.189 RESID 14 (S): CA 61.777 61.777 61.883 -0.106 RESID 14 (S): CB 60.824 60.824 62.862 -2.038 RESID 14 (S): H 8.407 8.407 8.668 -0.261 RESID 15 (Y): N 125.435 125.435 122.225 3.210 RESID 15 (Y): C 177.991 177.991 177.828 0.163 RESID 15 (Y): CA 59.274 59.274 62.091 -2.817 RESID 15 (Y): CB 36.457 36.457 38.562 -2.105 RESID 15 (Y): H 8.129 8.129 7.579 0.550 RESID 16 (K): N 120.549 120.549 119.491 1.058 RESID 16 (K): C 180.127 180.127 178.731 1.396 RESID 16 (K): CA 56.221 56.221 59.812 -3.591 RESID 16 (K): CB 28.223 28.223 32.294 -4.071 RESID 16 (K): H 8.150 8.150 7.719 0.431 RESID 17 (L): N 118.843 118.843 118.636 0.207 RESID 17 (L): C 179.653 179.653 178.697 0.956 RESID 17 (L): CA 57.777 57.777 57.535 0.242 RESID 17 (L): CB 39.667 39.667 42.075 -2.408 RESID 17 (L): H 8.581 8.581 7.981 0.600 RESID 18 (S): N 117.814 117.814 115.421 2.393 RESID 18 (S): C 178.297 178.297 176.833 1.464 RESID 18 (S): CA 60.492 60.492 61.074 -0.582 RESID 18 (S): CB 61.600 61.600 62.630 -1.030 RESID 18 (S): H 8.272 8.272 8.305 -0.033 RESID 19 (Q): N 123.182 123.182 119.925 3.257 RESID 19 (Q): C 176.941 176.941 177.538 -0.597 RESID 19 (Q): CA 57.666 57.666 58.252 -0.586 RESID 19 (Q): CB 27.334 27.334 28.891 -1.557 RESID 19 (Q): H 7.562 7.562 7.730 -0.168 RESID 20 (K): N 116.732 116.732 117.020 -0.288 RESID 20 (K): C 175.178 175.178 176.923 -1.745 RESID 20 (K): CA 52.999 52.999 57.153 -4.154 RESID 20 (K): CB 31.445 31.445 33.110 -1.665 RESID 20 (K): H 7.114 7.114 7.859 -0.745 RESID 21 (G): N 105.804 105.804 103.846 1.958 RESID 21 (G): C 173.652 173.652 173.295 0.357 RESID 21 (G): CA 44.210 44.210 45.513 -1.303 RESID 21 (G): H 7.451 7.451 7.559 -0.108 RESID 22 (Y): N 120.097 120.097 116.652 3.445 RESID 22 (Y): C 174.737 174.737 172.705 2.032 RESID 22 (Y): CA 54.666 54.666 55.577 -0.911 RESID 22 (Y): CB 39.667 39.667 38.539 1.128 RESID 22 (Y): H 7.769 7.769 7.150 0.619 RESID 23 (S): N 115.275 115.275 115.328 -0.053 RESID 23 (S): C 174.262 174.262 175.586 -1.324 RESID 23 (S): CA 55.888 55.888 54.543 1.345 RESID 23 (S): CB 63.888 63.888 64.953 -1.065 RESID 23 (S): H 8.483 8.483 7.537 0.946 RESID 24 (W): N 127.826 127.826 124.872 2.954 RESID 24 (W): C 176.669 176.669 175.914 0.755 RESID 24 (W): CA 59.385 59.385 59.023 0.362 RESID 24 (W): CB 29.479 29.479 28.689 0.790 RESID 24 (W): H 8.928 8.928 8.942 -0.014 RESID 25 (S): N 111.710 111.710 113.421 -1.711 RESID 25 (S): C 174.974 174.974 174.184 0.790 RESID 25 (S): CA 59.332 59.332 56.999 2.333 RESID 25 (S): CB 61.888 61.888 62.654 -0.766 RESID 25 (S): H 8.146 8.146 7.166 0.980 RESID 26 (Q): N 119.553 119.553 120.559 -1.006 RESID 26 (Q): C 175.991 175.991 174.448 1.543 RESID 26 (Q): CA 56.332 56.332 56.714 -0.382 RESID 26 (Q): CB 27.112 27.112 26.285 0.827 RESID 26 (Q): H 7.319 7.319 7.673 -0.354 RESID 27 (F): N 116.264 116.264 113.444 2.820 RESID 27 (F): C 174.635 174.635 176.269 -1.634 RESID 27 (F): CA 55.555 55.555 58.771 -3.216 RESID 27 (F): CB 38.556 38.556 37.101 1.455 RESID 27 (F): H 7.109 7.109 7.643 -0.534 RESID 28 (S): N 114.011 114.011 113.282 0.729 RESID 28 (S): C 173.313 173.313 174.234 -0.921 RESID 28 (S): CA 56.555 56.555 58.368 -1.813 RESID 28 (S): CB 62.665 62.665 63.520 -0.855 RESID 28 (S): H 7.058 7.058 7.510 -0.452 RESID 29 (D): N 123.008 123.008 121.492 1.516 RESID 29 (D): C 175.991 175.991 177.126 -1.135 RESID 29 (D): CA 53.333 53.333 56.314 -2.981 RESID 29 (D): CB 39.889 39.889 41.135 -1.246 RESID 29 (D): H 8.220 8.220 8.688 -0.468 RESID 30 (V): N 119.570 119.570 120.350 -0.780 RESID 30 (V): C 175.788 175.788 175.593 0.195 RESID 30 (V): CA 61.332 61.332 61.274 0.058 RESID 30 (V): CB 31.889 31.889 29.774 2.115 RESID 30 (V): H 7.823 7.823 7.344 0.479 RESID 31 (E): N 124.976 124.976 121.261 3.715 RESID 31 (E): C 176.229 176.229 176.441 -0.212 RESID 31 (E): CA 55.397 55.397 57.162 -1.765 RESID 31 (E): CB 28.704 28.704 30.109 -1.405 RESID 31 (E): H 8.390 8.390 7.636 0.754 RESID 32 (E): N 122.629 122.629 118.149 4.480 RESID 32 (E): C 175.788 175.788 176.518 -0.730 RESID 32 (E): CA 55.444 55.444 56.055 -0.611 RESID 32 (E): CB 29.001 29.001 28.877 0.124 RESID 32 (E): H 8.307 8.307 8.302 0.005 RESID 33 (N): N 119.996 119.996 119.860 0.136 RESID 33 (N): C 174.601 174.601 175.043 -0.442 RESID 33 (N): CA 52.555 52.555 53.816 -1.260 RESID 33 (N): CB 37.778 37.778 38.056 -0.278 RESID 33 (N): H 8.386 8.386 8.619 -0.233 RESID 34 (R): N 122.424 122.424 118.632 3.792 RESID 34 (R): C 176.195 176.195 176.851 -0.656 RESID 34 (R): CA 55.332 55.332 57.343 -2.011 RESID 34 (R): CB 29.334 29.334 32.547 -3.213 RESID 34 (R): H 8.211 8.211 8.467 -0.256 RESID 35 (T): N 116.319 116.319 109.924 6.395 RESID 35 (T): C 174.093 174.093 174.975 -0.882 RESID 35 (T): CA 60.999 60.999 62.252 -1.252 RESID 35 (T): CB 68.887 68.887 69.995 -1.108 RESID 35 (T): H 8.143 8.143 7.938 0.205 RESID 36 (E): N 123.405 123.405 120.837 2.568 RESID 36 (E): C 175.279 175.279 175.148 0.131 RESID 36 (E): CA 55.397 55.397 56.865 -1.468 RESID 36 (E): CB 28.815 28.815 30.905 -2.090 RESID 36 (E): H 8.270 8.270 7.921 0.349 RESID 37 (A): N 126.500 126.500 123.896 2.604 RESID 37 (A): C 175.279 175.279 176.167 -0.888 RESID 37 (A): CA 49.638 49.638 51.719 -2.081 RESID 37 (A): CB 17.074 17.074 18.528 -1.454 RESID 37 (A): H 8.170 8.170 7.776 0.394 RESID 39 (E): N 121.397 121.397 118.248 3.149 RESID 39 (E): C 176.771 176.771 176.487 0.284 RESID 39 (E): CA 55.999 55.999 56.320 -0.321 RESID 39 (E): CB 29.001 29.001 30.558 -1.557 RESID 39 (E): H 8.480 8.480 8.481 -0.001 RESID 40 (G): N 110.587 110.587 108.494 2.093 RESID 40 (G): C 174.330 174.330 174.623 -0.293 RESID 40 (G): CA 44.555 44.555 44.941 -0.385 RESID 40 (G): H 8.388 8.388 8.092 0.296 RESID 41 (T): N 113.357 113.357 111.235 2.122 RESID 41 (T): C 175.279 175.279 173.445 1.834 RESID 41 (T): CA 61.332 61.332 63.350 -2.018 RESID 41 (T): CB 68.887 68.887 68.738 0.149 RESID 41 (T): H 8.072 8.072 7.781 0.291 RESID 42 (E): N 123.483 123.483 118.999 4.484 RESID 42 (E): C 177.076 177.076 176.808 0.268 RESID 42 (E): CA 56.505 56.505 56.947 -0.442 RESID 42 (E): CB 28.040 28.040 29.956 -1.916 RESID 42 (E): H 8.741 8.741 8.223 0.518 RESID 43 (S): N 115.380 115.380 115.282 0.098 RESID 43 (S): C 175.483 175.483 175.059 0.424 RESID 43 (S): CA 57.999 57.999 60.461 -2.462 RESID 43 (S): CB 62.221 62.221 63.273 -1.052 RESID 43 (S): H 8.297 8.297 8.374 -0.077 RESID 86 (V): N 118.964 118.964 121.421 -2.457 RESID 86 (V): C 176.466 176.466 176.840 -0.374 RESID 86 (V): CA 64.999 64.999 65.916 -0.917 RESID 86 (V): CB 30.112 30.112 32.311 -2.199 RESID 86 (V): H 7.342 7.342 8.342 -1.000 RESID 87 (K): N 118.061 118.061 119.774 -1.713 RESID 87 (K): C 178.669 178.669 178.791 -0.122 RESID 87 (K): CA 58.443 58.443 59.624 -1.181 RESID 87 (K): CB 30.778 30.778 32.245 -1.468 RESID 87 (K): H 7.312 7.312 7.959 -0.647 RESID 88 (Q): N 116.417 116.417 119.154 -2.737 RESID 88 (Q): C 177.212 177.212 178.155 -0.943 RESID 88 (Q): CA 57.888 57.888 58.929 -1.041 RESID 88 (Q): CB 26.890 26.890 28.969 -2.079 RESID 88 (Q): H 7.924 7.924 8.320 -0.396 RESID 89 (A): N 120.666 120.666 122.322 -1.656 RESID 89 (A): C 179.076 179.076 179.952 -0.876 RESID 89 (A): CA 53.999 53.999 54.714 -0.715 RESID 89 (A): CB 17.113 17.113 17.310 -0.197 RESID 89 (A): H 7.605 7.605 8.281 -0.676 RESID 90 (L): N 119.883 119.883 117.920 1.963 RESID 90 (L): C 179.178 179.178 179.335 -0.157 RESID 90 (L): CA 57.332 57.332 57.280 0.052 RESID 90 (L): CB 40.889 40.889 41.715 -0.826 RESID 90 (L): H 8.283 8.283 8.428 -0.145 RESID 91 (R): N 118.692 118.692 119.988 -1.296 RESID 91 (R): C 178.432 178.432 178.750 -0.318 RESID 91 (R): CA 59.666 59.666 59.599 0.068 RESID 91 (R): CB 29.334 29.334 30.312 -0.979 RESID 91 (R): H 8.011 8.011 7.753 0.258 RESID 92 (E): N 116.799 116.799 118.942 -2.143 RESID 92 (E): C 179.788 179.788 179.019 0.769 RESID 92 (E): CA 58.110 58.110 59.099 -0.989 RESID 92 (E): CB 27.890 27.890 29.659 -1.769 RESID 92 (E): H 7.802 7.802 7.950 -0.148 RESID 93 (A): N 124.583 124.583 120.815 3.768 RESID 93 (A): C 180.161 180.161 179.456 0.705 RESID 93 (A): CA 54.290 54.290 54.599 -0.309 RESID 93 (A): CB 18.071 18.071 18.962 -0.891 RESID 93 (A): H 8.795 8.795 8.345 0.450 RESID 94 (G): N 107.341 107.341 105.653 1.688 RESID 94 (G): C 175.673 175.673 176.181 -0.508 RESID 94 (G): CA 46.333 46.333 46.900 -0.567 RESID 94 (G): H 8.949 8.949 7.858 1.091 RESID 95 (D): N 122.494 122.494 120.532 1.962 RESID 95 (D): C 175.822 175.822 177.589 -1.767 RESID 95 (D): CA 62.448 62.448 55.148 7.300 RESID 95 (D): CB 38.604 38.604 41.387 -2.783 RESID 95 (D): H 8.129 8.129 7.965 0.164 RESID 96 (E): N 123.198 123.198 119.593 3.605 RESID 96 (E): C 177.367 177.367 177.743 -0.376 RESID 96 (E): CA 57.391 57.391 57.863 -0.472 RESID 96 (E): CB 27.929 27.929 29.362 -1.433 RESID 96 (E): H 8.691 8.691 7.643 1.048 RESID 97 (F): N 113.232 113.232 117.978 -4.746 RESID 97 (F): C 175.163 175.163 176.502 -1.339 RESID 97 (F): CA 61.888 61.888 60.142 1.746 RESID 97 (F): H 7.939 7.939 7.999 -0.060 N HA C CA CB H RESID 2 (S): 4.372 ----- -0.007 -1.451 -1.095 0.141 RESID 3 (Q): 1.169 ----- -1.039 -2.837 -1.212 -0.302 RESID 4 (S): 2.836 ----- -0.246 -1.357 -0.913 -0.245 RESID 5 (N): 2.175 ----- -0.569 -0.922 -0.652 0.095 RESID 6 (R): -1.372 ----- -1.759 -2.613 -2.033 0.504 RESID 7 (E): -1.466 ----- 0.414 -0.901 -1.485 0.135 RESID 8 (L): -1.240 ----- -0.087 -1.815 -1.962 -0.357 RESID 9 (V): 1.302 ----- -0.947 0.348 0.200 -0.775 RESID 10 (V): -3.257 ----- 0.715 -1.027 -0.790 0.749 RESID 11 (D): 0.468 ----- -1.506 0.355 1.397 -0.395 RESID 12 (F): 1.171 ----- -0.177 0.631 -0.045 0.251 RESID 13 (L): -3.489 ----- 0.355 -0.423 -0.559 0.444 RESID 14 (S): -0.042 ----- 0.189 -0.106 -2.038 -0.261 RESID 15 (Y): 3.210 ----- 0.163 -2.817 -2.105 0.550 RESID 16 (K): 1.058 ----- 1.396 -3.591 -4.071 0.431 RESID 17 (L): 0.207 ----- 0.956 0.242 -2.408 0.600 RESID 18 (S): 2.393 ----- 1.464 -0.582 -1.030 -0.033 RESID 19 (Q): 3.257 ----- -0.597 -0.586 -1.557 -0.168 RESID 20 (K): -0.288 ----- -1.745 -4.154 -1.665 -0.745 RESID 21 (G): 1.958 ----- 0.357 -1.303 ----- -0.108 RESID 22 (Y): 3.445 ----- 2.032 -0.911 1.128 0.619 RESID 23 (S): -0.053 ----- -1.324 1.345 -1.065 0.946 RESID 24 (W): 2.954 ----- 0.755 0.362 0.790 -0.014 RESID 25 (S): -1.711 ----- 0.790 2.333 -0.766 0.980 RESID 26 (Q): -1.006 ----- 1.543 -0.382 0.827 -0.354 RESID 27 (F): 2.820 ----- -1.634 -3.216 1.455 -0.534 RESID 28 (S): 0.729 ----- -0.921 -1.813 -0.855 -0.452 RESID 29 (D): 1.516 ----- -1.135 -2.981 -1.246 -0.468 RESID 30 (V): -0.780 ----- 0.195 0.058 2.115 0.479 RESID 31 (E): 3.715 ----- -0.212 -1.765 -1.405 0.754 RESID 32 (E): 4.480 ----- -0.730 -0.611 0.124 0.005 RESID 33 (N): 0.136 ----- -0.442 -1.260 -0.278 -0.233 RESID 34 (R): 3.792 ----- -0.656 -2.011 -3.213 -0.256 RESID 35 (T): 6.395 ----- -0.882 -1.252 -1.108 0.205 RESID 36 (E): 2.568 ----- 0.131 -1.468 -2.090 0.349 RESID 37 (A): 2.604 ----- -0.888 -2.081 -1.454 0.394 RESID 39 (E): 3.149 ----- 0.284 -0.321 -1.557 -0.001 RESID 40 (G): 2.093 ----- -0.293 -0.385 ----- 0.296 RESID 41 (T): 2.122 ----- 1.834 -2.018 0.149 0.291 RESID 42 (E): 4.484 ----- 0.268 -0.442 -1.916 0.518 RESID 43 (S): 0.098 ----- 0.424 -2.462 -1.052 -0.077 RESID 86 (V): -2.457 ----- -0.374 -0.917 -2.199 -1.000 RESID 87 (K): -1.713 ----- -0.122 -1.181 -1.468 -0.647 RESID 88 (Q): -2.737 ----- -0.943 -1.041 -2.079 -0.396 RESID 89 (A): -1.656 ----- -0.876 -0.715 -0.197 -0.676 RESID 90 (L): 1.963 ----- -0.157 0.052 -0.826 -0.145 RESID 91 (R): -1.296 ----- -0.318 0.068 -0.979 0.258 RESID 92 (E): -2.143 ----- 0.769 -0.989 -1.769 -0.148 RESID 93 (A): 3.768 ----- 0.705 -0.309 -0.891 0.450 RESID 94 (G): 1.688 ----- -0.508 -0.567 ----- 1.091 RESID 95 (D): 1.962 ----- -1.767 7.300 -2.783 0.164 RESID 96 (E): 3.605 ----- -0.376 -0.472 -1.433 1.048 RESID 97 (F): -4.746 ----- -1.339 1.746 ----- -0.060 DATA CS_STAT_INFO N RMS: 2.583 ppm Count: 54 Average Difference: -0.990 +/- 2.408 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.930 ppm Count: 54 Average Difference: 0.154 +/- 0.925 ppm DATA CS_STAT_INFO CA RMS: 1.862 ppm Count: 54 Average Difference: 0.816 +/- 1.690 ppm DATA CS_STAT_INFO CB RMS: 1.626 ppm Count: 50 Average Difference: 1.067 +/- 1.239 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 54 Average Difference: -0.069 +/- 0.492 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.233 120.233 115.118 5.115 RESID 1 (M): C 176.466 176.466 176.373 0.093 RESID 1 (M): CA 54.999 54.999 55.841 -0.842 RESID 1 (M): CB 31.334 31.334 32.114 -0.780 RESID 1 (M): H 8.288 8.288 8.462 -0.174 RESID 2 (S): N 117.150 117.150 113.946 3.204 RESID 2 (S): C 175.585 175.585 175.429 0.156 RESID 2 (S): CA 58.221 58.221 56.963 1.258 RESID 2 (S): CB 62.221 62.221 63.397 -1.176 RESID 2 (S): H 8.191 8.191 8.595 -0.404 RESID 3 (Q): N 122.952 122.952 123.091 -0.139 RESID 3 (Q): C 176.703 176.703 178.007 -1.304 RESID 3 (Q): CA 55.888 55.888 59.232 -3.344 RESID 3 (Q): CB 27.445 27.445 28.657 -1.212 RESID 3 (Q): H 8.334 8.334 8.397 -0.063 RESID 4 (S): N 117.024 117.024 115.326 1.698 RESID 4 (S): C 176.059 176.059 176.438 -0.379 RESID 4 (S): CA 59.443 59.443 60.817 -1.374 RESID 4 (S): CB 61.888 61.888 62.795 -0.907 RESID 4 (S): H 8.300 8.300 8.820 -0.520 RESID 5 (N): N 122.025 122.025 119.376 2.649 RESID 5 (N): C 177.049 177.049 177.009 0.040 RESID 5 (N): CA 55.110 55.110 55.799 -0.689 RESID 5 (N): CB 37.454 37.454 37.946 -0.492 RESID 5 (N): H 8.517 8.517 8.694 -0.177 RESID 6 (R): N 119.117 119.117 120.005 -0.888 RESID 6 (R): C 177.144 177.144 178.293 -1.149 RESID 6 (R): CA 57.366 57.366 59.071 -1.705 RESID 6 (R): CB 28.348 28.348 30.346 -1.998 RESID 6 (R): H 8.194 8.194 8.023 0.171 RESID 7 (E): N 117.987 117.987 120.010 -2.023 RESID 7 (E): C 179.178 179.178 178.531 0.647 RESID 7 (E): CA 58.332 58.332 60.020 -1.688 RESID 7 (E): CB 28.112 28.112 29.746 -1.634 RESID 7 (E): H 7.902 7.902 8.009 -0.107 RESID 8 (L): N 120.359 120.359 118.372 1.987 RESID 8 (L): C 178.161 178.161 178.553 -0.392 RESID 8 (L): CA 56.999 56.999 58.212 -1.213 RESID 8 (L): CB 40.222 40.222 40.849 -0.626 RESID 8 (L): H 7.690 7.690 7.549 0.141 RESID 9 (V): N 117.926 117.926 115.835 2.091 RESID 9 (V): C 176.839 176.839 177.726 -0.887 RESID 9 (V): CA 66.554 66.554 66.344 0.210 RESID 9 (V): CB 31.001 31.001 30.766 0.235 RESID 9 (V): H 7.512 7.512 7.561 -0.049 RESID 10 (V): N 117.730 117.730 121.276 -3.546 RESID 10 (V): C 178.364 178.364 178.130 0.234 RESID 10 (V): CA 65.999 65.999 66.147 -0.148 RESID 10 (V): CB 30.112 30.112 30.722 -0.610 RESID 10 (V): H 8.254 8.254 7.392 0.862 RESID 11 (D): N 121.346 121.346 121.466 -0.120 RESID 11 (D): C 177.212 177.212 178.220 -1.008 RESID 11 (D): CA 57.999 57.999 57.425 0.575 RESID 11 (D): CB 42.111 42.111 40.422 1.689 RESID 11 (D): H 8.029 8.029 8.356 -0.327 RESID 12 (F): N 120.632 120.632 118.236 2.396 RESID 12 (F): C 177.890 177.890 178.235 -0.345 RESID 12 (F): CA 62.110 62.110 60.862 1.248 RESID 12 (F): CB 38.778 38.778 38.479 0.299 RESID 12 (F): H 8.120 8.120 7.632 0.488 RESID 13 (L): N 117.068 117.068 120.674 -3.606 RESID 13 (L): C 179.280 179.280 179.085 0.195 RESID 13 (L): CA 57.555 57.555 58.457 -0.902 RESID 13 (L): CB 40.222 40.222 41.794 -1.572 RESID 13 (L): H 8.770 8.770 8.036 0.734 RESID 14 (S): N 114.398 114.398 114.800 -0.402 RESID 14 (S): C 176.941 176.941 176.771 0.170 RESID 14 (S): CA 61.777 61.777 61.820 -0.043 RESID 14 (S): CB 60.824 60.824 63.212 -2.388 RESID 14 (S): H 8.407 8.407 8.632 -0.225 RESID 15 (Y): N 125.435 125.435 121.899 3.536 RESID 15 (Y): C 177.991 177.991 178.025 -0.034 RESID 15 (Y): CA 59.274 59.274 62.216 -2.942 RESID 15 (Y): CB 36.457 36.457 38.592 -2.135 RESID 15 (Y): H 8.129 8.129 8.117 0.012 RESID 16 (K): N 120.549 120.549 119.443 1.106 RESID 16 (K): C 180.127 180.127 179.538 0.589 RESID 16 (K): CA 56.221 56.221 58.608 -2.387 RESID 16 (K): CB 28.223 28.223 32.239 -4.016 RESID 16 (K): H 8.150 8.150 7.693 0.457 RESID 17 (L): N 118.843 118.843 118.717 0.126 RESID 17 (L): C 179.653 179.653 179.054 0.599 RESID 17 (L): CA 57.777 57.777 56.932 0.845 RESID 17 (L): CB 39.667 39.667 41.628 -1.961 RESID 17 (L): H 8.581 8.581 8.551 0.030 RESID 18 (S): N 117.814 117.814 114.778 3.036 RESID 18 (S): C 178.297 178.297 175.801 2.496 RESID 18 (S): CA 60.492 60.492 61.736 -1.244 RESID 18 (S): CB 61.600 61.600 63.027 -1.427 RESID 18 (S): H 8.272 8.272 8.651 -0.379 RESID 19 (Q): N 123.182 123.182 120.471 2.711 RESID 19 (Q): C 176.941 176.941 177.513 -0.572 RESID 19 (Q): CA 57.666 57.666 58.400 -0.734 RESID 19 (Q): CB 27.334 27.334 28.852 -1.518 RESID 19 (Q): H 7.562 7.562 7.716 -0.154 RESID 20 (K): N 116.732 116.732 117.693 -0.961 RESID 20 (K): C 175.178 175.178 176.494 -1.316 RESID 20 (K): CA 52.999 52.999 56.039 -3.040 RESID 20 (K): CB 31.445 31.445 33.788 -2.343 RESID 20 (K): H 7.114 7.114 7.769 -0.655 RESID 21 (G): N 105.804 105.804 107.041 -1.237 RESID 21 (G): C 173.652 173.652 173.371 0.281 RESID 21 (G): CA 44.210 44.210 44.807 -0.597 RESID 21 (G): H 7.451 7.451 7.658 -0.207 RESID 22 (Y): N 120.097 120.097 119.853 0.244 RESID 22 (Y): C 174.737 174.737 173.795 0.942 RESID 22 (Y): CA 54.666 54.666 57.239 -2.572 RESID 22 (Y): CB 39.667 39.667 40.894 -1.227 RESID 22 (Y): H 7.769 7.769 7.682 0.087 RESID 23 (S): N 115.275 115.275 117.216 -1.941 RESID 23 (S): C 174.262 174.262 173.561 0.701 RESID 23 (S): CA 55.888 55.888 56.758 -0.869 RESID 23 (S): CB 63.888 63.888 65.514 -1.626 RESID 23 (S): H 8.483 8.483 8.242 0.241 RESID 24 (W): N 127.826 127.826 126.090 1.736 RESID 24 (W): C 176.669 176.669 176.114 0.555 RESID 24 (W): CA 59.385 59.385 59.900 -0.515 RESID 24 (W): CB 29.479 29.479 29.716 -0.237 RESID 24 (W): H 8.928 8.928 8.868 0.060 RESID 25 (S): N 111.710 111.710 110.081 1.629 RESID 25 (S): C 174.974 174.974 174.164 0.810 RESID 25 (S): CA 59.332 59.332 58.684 0.647 RESID 25 (S): CB 61.888 61.888 64.334 -2.446 RESID 25 (S): H 8.146 8.146 7.953 0.193 RESID 26 (Q): N 119.553 119.553 118.840 0.713 RESID 26 (Q): C 175.991 175.991 175.490 0.501 RESID 26 (Q): CA 56.332 56.332 56.527 -0.195 RESID 26 (Q): CB 27.112 27.112 26.059 1.053 RESID 26 (Q): H 7.319 7.319 7.718 -0.399 RESID 27 (F): N 116.264 116.264 114.646 1.618 RESID 27 (F): C 174.635 174.635 174.308 0.327 RESID 27 (F): CA 55.555 55.555 59.417 -3.862 RESID 27 (F): CB 38.556 38.556 38.091 0.465 RESID 27 (F): H 7.109 7.109 8.330 -1.221 RESID 28 (S): N 114.011 114.011 114.334 -0.323 RESID 28 (S): C 173.313 173.313 172.676 0.637 RESID 28 (S): CA 56.555 56.555 57.908 -1.353 RESID 28 (S): CB 62.665 62.665 63.744 -1.079 RESID 28 (S): H 7.058 7.058 7.630 -0.572 RESID 29 (D): N 123.008 123.008 123.972 -0.964 RESID 29 (D): C 175.991 175.991 175.226 0.765 RESID 29 (D): CA 53.333 53.333 55.218 -1.885 RESID 29 (D): CB 39.889 39.889 41.809 -1.920 RESID 29 (D): H 8.220 8.220 8.425 -0.205 RESID 30 (V): N 119.570 119.570 120.175 -0.605 RESID 30 (V): C 175.788 175.788 176.378 -0.590 RESID 30 (V): CA 61.332 61.332 64.352 -3.020 RESID 30 (V): CB 31.889 31.889 31.876 0.013 RESID 30 (V): H 7.823 7.823 8.204 -0.381 RESID 31 (E): N 124.976 124.976 118.684 6.292 RESID 31 (E): C 176.229 176.229 176.281 -0.052 RESID 31 (E): CA 55.397 55.397 56.868 -1.472 RESID 31 (E): CB 28.704 28.704 29.800 -1.096 RESID 31 (E): H 8.390 8.390 8.156 0.234 RESID 32 (E): N 122.629 122.629 118.471 4.158 RESID 32 (E): C 175.788 175.788 175.777 0.011 RESID 32 (E): CA 55.444 55.444 57.592 -2.147 RESID 32 (E): CB 29.001 29.001 28.543 0.458 RESID 32 (E): H 8.307 8.307 8.769 -0.462 RESID 33 (N): N 119.996 119.996 113.787 6.209 RESID 33 (N): C 174.601 174.601 174.975 -0.374 RESID 33 (N): CA 52.555 52.555 53.842 -1.287 RESID 33 (N): CB 37.778 37.778 39.318 -1.540 RESID 33 (N): H 8.386 8.386 8.009 0.377 RESID 34 (R): N 122.424 122.424 118.106 4.318 RESID 34 (R): C 176.195 176.195 174.212 1.983 RESID 34 (R): CA 55.332 55.332 56.769 -1.437 RESID 34 (R): CB 29.334 29.334 31.549 -2.216 RESID 34 (R): H 8.211 8.211 8.082 0.129 RESID 35 (T): N 116.319 116.319 114.322 1.997 RESID 35 (T): C 174.093 174.093 173.423 0.670 RESID 35 (T): CA 60.999 60.999 63.197 -2.198 RESID 35 (T): CB 68.887 68.887 68.974 -0.087 RESID 35 (T): H 8.143 8.143 8.280 -0.137 RESID 36 (E): N 123.405 123.405 122.798 0.607 RESID 36 (E): C 175.279 175.279 176.730 -1.451 RESID 36 (E): CA 55.397 55.397 56.378 -0.981 RESID 36 (E): CB 28.815 28.815 30.529 -1.714 RESID 36 (E): H 8.270 8.270 8.473 -0.203 RESID 37 (A): N 126.500 126.500 125.019 1.481 RESID 37 (A): C 175.279 175.279 175.866 -0.587 RESID 37 (A): CA 49.638 49.638 51.377 -1.739 RESID 37 (A): CB 17.074 17.074 18.552 -1.478 RESID 37 (A): H 8.170 8.170 7.889 0.281 RESID 39 (E): N 121.397 121.397 121.340 0.057 RESID 39 (E): C 176.771 176.771 176.813 -0.042 RESID 39 (E): CA 55.999 55.999 56.871 -0.872 RESID 39 (E): CB 29.001 29.001 30.706 -1.705 RESID 39 (E): H 8.480 8.480 8.909 -0.429 RESID 40 (G): N 110.587 110.587 107.320 3.267 RESID 40 (G): C 174.330 174.330 174.209 0.121 RESID 40 (G): CA 44.555 44.555 45.528 -0.973 RESID 40 (G): H 8.388 8.388 8.168 0.220 RESID 41 (T): N 113.357 113.357 112.221 1.136 RESID 41 (T): C 175.279 175.279 173.905 1.374 RESID 41 (T): CA 61.332 61.332 63.208 -1.876 RESID 41 (T): CB 68.887 68.887 67.819 1.068 RESID 41 (T): H 8.072 8.072 8.152 -0.080 RESID 42 (E): N 123.483 123.483 118.487 4.996 RESID 42 (E): C 177.076 177.076 176.485 0.591 RESID 42 (E): CA 56.505 56.505 57.102 -0.597 RESID 42 (E): CB 28.040 28.040 30.674 -2.634 RESID 42 (E): H 8.741 8.741 8.511 0.230 RESID 43 (S): N 115.380 115.380 114.703 0.677 RESID 43 (S): C 175.483 175.483 174.785 0.698 RESID 43 (S): CA 57.999 57.999 58.824 -0.825 RESID 43 (S): CB 62.221 62.221 63.986 -1.765 RESID 43 (S): H 8.297 8.297 8.044 0.253 RESID 86 (V): N 118.964 118.964 121.461 -2.497 RESID 86 (V): C 176.466 176.466 176.588 -0.122 RESID 86 (V): CA 64.999 64.999 65.507 -0.508 RESID 86 (V): CB 30.112 30.112 32.300 -2.188 RESID 86 (V): H 7.342 7.342 8.187 -0.845 RESID 87 (K): N 118.061 118.061 119.177 -1.116 RESID 87 (K): C 178.669 178.669 178.701 -0.032 RESID 87 (K): CA 58.443 58.443 59.822 -1.379 RESID 87 (K): CB 30.778 30.778 32.348 -1.570 RESID 87 (K): H 7.312 7.312 7.976 -0.664 RESID 88 (Q): N 116.417 116.417 118.907 -2.490 RESID 88 (Q): C 177.212 177.212 178.091 -0.879 RESID 88 (Q): CA 57.888 57.888 58.740 -0.852 RESID 88 (Q): CB 26.890 26.890 28.841 -1.951 RESID 88 (Q): H 7.924 7.924 8.079 -0.155 RESID 89 (A): N 120.666 120.666 122.694 -2.028 RESID 89 (A): C 179.076 179.076 179.463 -0.387 RESID 89 (A): CA 53.999 53.999 54.882 -0.882 RESID 89 (A): CB 17.113 17.113 18.209 -1.096 RESID 89 (A): H 7.605 7.605 8.456 -0.851 RESID 90 (L): N 119.883 119.883 118.382 1.501 RESID 90 (L): C 179.178 179.178 177.596 1.582 RESID 90 (L): CA 57.332 57.332 57.404 -0.072 RESID 90 (L): CB 40.889 40.889 41.416 -0.527 RESID 90 (L): H 8.283 8.283 7.904 0.379 RESID 91 (R): N 118.692 118.692 117.967 0.725 RESID 91 (R): C 178.432 178.432 178.312 0.120 RESID 91 (R): CA 59.666 59.666 58.564 1.102 RESID 91 (R): CB 29.334 29.334 29.599 -0.266 RESID 91 (R): H 8.011 8.011 7.078 0.933 RESID 92 (E): N 116.799 116.799 118.293 -1.494 RESID 92 (E): C 179.788 179.788 178.925 0.863 RESID 92 (E): CA 58.110 58.110 58.875 -0.765 RESID 92 (E): CB 27.890 27.890 29.119 -1.229 RESID 92 (E): H 7.802 7.802 7.635 0.167 RESID 93 (A): N 124.583 124.583 119.876 4.707 RESID 93 (A): C 180.161 180.161 180.032 0.129 RESID 93 (A): CA 54.290 54.290 53.683 0.607 RESID 93 (A): CB 18.071 18.071 18.544 -0.473 RESID 93 (A): H 8.795 8.795 8.142 0.653 RESID 94 (G): N 107.341 107.341 106.321 1.020 RESID 94 (G): C 175.673 175.673 174.106 1.567 RESID 94 (G): CA 46.333 46.333 46.184 0.149 RESID 94 (G): H 8.949 8.949 7.420 1.529 RESID 95 (D): N 122.494 122.494 117.686 4.808 RESID 95 (D): C 175.822 175.822 176.521 -0.699 RESID 95 (D): CA 62.448 62.448 53.622 8.826 RESID 95 (D): CB 38.604 38.604 41.359 -2.755 RESID 95 (D): H 8.129 8.129 7.272 0.857 RESID 96 (E): N 123.198 123.198 118.546 4.652 RESID 96 (E): C 177.367 177.367 176.929 0.438 RESID 96 (E): CA 57.391 57.391 57.689 -0.298 RESID 96 (E): CB 27.929 27.929 29.712 -1.783 RESID 96 (E): H 8.691 8.691 7.911 0.780 RESID 97 (F): N 113.232 113.232 118.286 -5.054 RESID 97 (F): C 175.163 175.163 177.414 -2.251 RESID 97 (F): CA 61.888 61.888 60.553 1.335 RESID 97 (F): H 7.939 7.939 7.688 0.251 N HA C CA CB H RESID 2 (S): 3.204 ----- 0.156 1.258 -1.176 -0.404 RESID 3 (Q): -0.139 ----- -1.304 -3.344 -1.212 -0.063 RESID 4 (S): 1.698 ----- -0.379 -1.374 -0.907 -0.520 RESID 5 (N): 2.649 ----- 0.040 -0.689 -0.492 -0.177 RESID 6 (R): -0.888 ----- -1.149 -1.705 -1.998 0.171 RESID 7 (E): -2.023 ----- 0.647 -1.688 -1.634 -0.107 RESID 8 (L): 1.987 ----- -0.392 -1.213 -0.626 0.141 RESID 9 (V): 2.091 ----- -0.887 0.210 0.235 -0.049 RESID 10 (V): -3.546 ----- 0.234 -0.148 -0.610 0.862 RESID 11 (D): -0.120 ----- -1.008 0.575 1.689 -0.327 RESID 12 (F): 2.396 ----- -0.345 1.248 0.299 0.488 RESID 13 (L): -3.606 ----- 0.195 -0.902 -1.572 0.734 RESID 14 (S): -0.402 ----- 0.170 -0.043 -2.388 -0.225 RESID 15 (Y): 3.536 ----- -0.034 -2.942 -2.135 0.012 RESID 16 (K): 1.106 ----- 0.589 -2.387 -4.016 0.457 RESID 17 (L): 0.126 ----- 0.599 0.845 -1.961 0.030 RESID 18 (S): 3.036 ----- 2.496 -1.244 -1.427 -0.379 RESID 19 (Q): 2.711 ----- -0.572 -0.734 -1.518 -0.154 RESID 20 (K): -0.961 ----- -1.316 -3.040 -2.343 -0.655 RESID 21 (G): -1.237 ----- 0.281 -0.597 ----- -0.207 RESID 22 (Y): 0.244 ----- 0.942 -2.572 -1.227 0.087 RESID 23 (S): -1.941 ----- 0.701 -0.869 -1.626 0.241 RESID 24 (W): 1.736 ----- 0.555 -0.515 -0.237 0.060 RESID 25 (S): 1.629 ----- 0.810 0.647 -2.446 0.193 RESID 26 (Q): 0.713 ----- 0.501 -0.195 1.053 -0.399 RESID 27 (F): 1.618 ----- 0.327 -3.862 0.465 -1.221 RESID 28 (S): -0.323 ----- 0.637 -1.353 -1.079 -0.572 RESID 29 (D): -0.964 ----- 0.765 -1.885 -1.920 -0.205 RESID 30 (V): -0.605 ----- -0.590 -3.020 0.013 -0.381 RESID 31 (E): 6.292 ----- -0.052 -1.472 -1.096 0.234 RESID 32 (E): 4.158 ----- 0.011 -2.147 0.458 -0.462 RESID 33 (N): 6.209 ----- -0.374 -1.287 -1.540 0.377 RESID 34 (R): 4.318 ----- 1.983 -1.437 -2.216 0.129 RESID 35 (T): 1.997 ----- 0.670 -2.198 -0.087 -0.137 RESID 36 (E): 0.607 ----- -1.451 -0.981 -1.714 -0.203 RESID 37 (A): 1.481 ----- -0.587 -1.739 -1.478 0.281 RESID 39 (E): 0.057 ----- -0.042 -0.872 -1.705 -0.429 RESID 40 (G): 3.267 ----- 0.121 -0.973 ----- 0.220 RESID 41 (T): 1.136 ----- 1.374 -1.876 1.068 -0.080 RESID 42 (E): 4.996 ----- 0.591 -0.597 -2.634 0.230 RESID 43 (S): 0.677 ----- 0.698 -0.825 -1.765 0.253 RESID 86 (V): -2.497 ----- -0.122 -0.508 -2.188 -0.845 RESID 87 (K): -1.116 ----- -0.032 -1.379 -1.570 -0.664 RESID 88 (Q): -2.490 ----- -0.879 -0.852 -1.951 -0.155 RESID 89 (A): -2.028 ----- -0.387 -0.882 -1.096 -0.851 RESID 90 (L): 1.501 ----- 1.582 -0.072 -0.527 0.379 RESID 91 (R): 0.725 ----- 0.120 1.102 -0.266 0.933 RESID 92 (E): -1.494 ----- 0.863 -0.765 -1.229 0.167 RESID 93 (A): 4.707 ----- 0.129 0.607 -0.473 0.653 RESID 94 (G): 1.020 ----- 1.567 0.149 ----- 1.529 RESID 95 (D): 4.808 ----- -0.699 8.826 -2.755 0.857 RESID 96 (E): 4.652 ----- 0.438 -0.298 -1.783 0.780 RESID 97 (F): -5.054 ----- -2.251 1.335 ----- 0.251 DATA CS_STAT_INFO N RMS: 2.763 ppm Count: 54 Average Difference: -1.051 +/- 2.579 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.872 ppm Count: 54 Average Difference: -0.112 +/- 0.873 ppm DATA CS_STAT_INFO CA RMS: 1.931 ppm Count: 54 Average Difference: 0.769 +/- 1.788 ppm DATA CS_STAT_INFO CB RMS: 1.593 ppm Count: 50 Average Difference: 1.162 +/- 1.100 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 54 Average Difference: -0.013 +/- 0.503 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.233 120.233 121.963 -1.730 RESID 1 (M): C 176.466 176.466 176.980 -0.514 RESID 1 (M): CA 54.999 54.999 54.565 0.434 RESID 1 (M): CB 31.334 31.334 32.913 -1.579 RESID 1 (M): H 8.288 8.288 8.976 -0.688 RESID 2 (S): N 117.150 117.150 116.568 0.582 RESID 2 (S): C 175.585 175.585 176.251 -0.666 RESID 2 (S): CA 58.221 58.221 61.071 -2.850 RESID 2 (S): CB 62.221 62.221 63.038 -0.817 RESID 2 (S): H 8.191 8.191 8.312 -0.121 RESID 3 (Q): N 122.952 122.952 121.767 1.185 RESID 3 (Q): C 176.703 176.703 177.881 -1.178 RESID 3 (Q): CA 55.888 55.888 58.873 -2.985 RESID 3 (Q): CB 27.445 27.445 28.380 -0.935 RESID 3 (Q): H 8.334 8.334 8.060 0.274 RESID 4 (S): N 117.024 117.024 114.073 2.951 RESID 4 (S): C 176.059 176.059 176.608 -0.549 RESID 4 (S): CA 59.443 59.443 61.051 -1.608 RESID 4 (S): CB 61.888 61.888 62.655 -0.767 RESID 4 (S): H 8.300 8.300 8.095 0.205 RESID 5 (N): N 122.025 122.025 119.490 2.535 RESID 5 (N): C 177.049 177.049 177.152 -0.103 RESID 5 (N): CA 55.110 55.110 55.760 -0.650 RESID 5 (N): CB 37.454 37.454 38.859 -1.405 RESID 5 (N): H 8.517 8.517 8.538 -0.021 RESID 6 (R): N 119.117 119.117 120.330 -1.213 RESID 6 (R): C 177.144 177.144 178.278 -1.134 RESID 6 (R): CA 57.366 57.366 59.224 -1.858 RESID 6 (R): CB 28.348 28.348 30.272 -1.924 RESID 6 (R): H 8.194 8.194 7.756 0.438 RESID 7 (E): N 117.987 117.987 119.321 -1.334 RESID 7 (E): C 179.178 179.178 178.318 0.860 RESID 7 (E): CA 58.332 58.332 58.874 -0.542 RESID 7 (E): CB 28.112 28.112 29.025 -0.913 RESID 7 (E): H 7.902 7.902 8.179 -0.277 RESID 8 (L): N 120.359 120.359 121.071 -0.712 RESID 8 (L): C 178.161 178.161 178.285 -0.124 RESID 8 (L): CA 56.999 56.999 58.153 -1.154 RESID 8 (L): CB 40.222 40.222 42.237 -2.015 RESID 8 (L): H 7.690 7.690 7.209 0.481 RESID 9 (V): N 117.926 117.926 116.519 1.407 RESID 9 (V): C 176.839 176.839 177.656 -0.817 RESID 9 (V): CA 66.554 66.554 66.015 0.539 RESID 9 (V): CB 31.001 31.001 30.909 0.092 RESID 9 (V): H 7.512 7.512 7.792 -0.280 RESID 10 (V): N 117.730 117.730 119.786 -2.056 RESID 10 (V): C 178.364 178.364 177.615 0.749 RESID 10 (V): CA 65.999 65.999 66.432 -0.433 RESID 10 (V): CB 30.112 30.112 30.238 -0.127 RESID 10 (V): H 8.254 8.254 7.315 0.939 RESID 11 (D): N 121.346 121.346 121.982 -0.636 RESID 11 (D): C 177.212 177.212 178.695 -1.483 RESID 11 (D): CA 57.999 57.999 57.752 0.248 RESID 11 (D): CB 42.111 42.111 41.178 0.933 RESID 11 (D): H 8.029 8.029 8.036 -0.007 RESID 12 (F): N 120.632 120.632 118.953 1.679 RESID 12 (F): C 177.890 177.890 177.233 0.657 RESID 12 (F): CA 62.110 62.110 60.496 1.614 RESID 12 (F): CB 38.778 38.778 38.704 0.074 RESID 12 (F): H 8.120 8.120 7.835 0.285 RESID 13 (L): N 117.068 117.068 120.780 -3.712 RESID 13 (L): C 179.280 179.280 178.825 0.455 RESID 13 (L): CA 57.555 57.555 57.303 0.252 RESID 13 (L): CB 40.222 40.222 41.059 -0.837 RESID 13 (L): H 8.770 8.770 7.328 1.442 RESID 14 (S): N 114.398 114.398 115.387 -0.989 RESID 14 (S): C 176.941 176.941 176.602 0.339 RESID 14 (S): CA 61.777 61.777 62.045 -0.268 RESID 14 (S): CB 60.824 60.824 63.072 -2.248 RESID 14 (S): H 8.407 8.407 8.092 0.315 RESID 15 (Y): N 125.435 125.435 123.559 1.876 RESID 15 (Y): C 177.991 177.991 177.612 0.379 RESID 15 (Y): CA 59.274 59.274 61.353 -2.079 RESID 15 (Y): CB 36.457 36.457 38.534 -2.077 RESID 15 (Y): H 8.129 8.129 7.696 0.433 RESID 16 (K): N 120.549 120.549 119.946 0.603 RESID 16 (K): C 180.127 180.127 179.584 0.543 RESID 16 (K): CA 56.221 56.221 58.991 -2.770 RESID 16 (K): CB 28.223 28.223 31.970 -3.747 RESID 16 (K): H 8.150 8.150 7.884 0.266 RESID 17 (L): N 118.843 118.843 119.922 -1.079 RESID 17 (L): C 179.653 179.653 178.838 0.815 RESID 17 (L): CA 57.777 57.777 57.755 0.022 RESID 17 (L): CB 39.667 39.667 41.922 -2.256 RESID 17 (L): H 8.581 8.581 8.240 0.341 RESID 18 (S): N 117.814 117.814 114.329 3.485 RESID 18 (S): C 178.297 178.297 175.745 2.552 RESID 18 (S): CA 60.492 60.492 61.234 -0.742 RESID 18 (S): CB 61.600 61.600 63.008 -1.409 RESID 18 (S): H 8.272 8.272 8.153 0.119 RESID 19 (Q): N 123.182 123.182 119.723 3.459 RESID 19 (Q): C 176.941 176.941 177.524 -0.583 RESID 19 (Q): CA 57.666 57.666 58.288 -0.623 RESID 19 (Q): CB 27.334 27.334 28.898 -1.564 RESID 19 (Q): H 7.562 7.562 7.561 0.001 RESID 20 (K): N 116.732 116.732 117.223 -0.491 RESID 20 (K): C 175.178 175.178 176.469 -1.291 RESID 20 (K): CA 52.999 52.999 55.994 -2.995 RESID 20 (K): CB 31.445 31.445 33.984 -2.539 RESID 20 (K): H 7.114 7.114 7.590 -0.476 RESID 21 (G): N 105.804 105.804 105.888 -0.084 RESID 21 (G): C 173.652 173.652 172.897 0.755 RESID 21 (G): CA 44.210 44.210 44.768 -0.558 RESID 21 (G): H 7.451 7.451 7.563 -0.112 RESID 22 (Y): N 120.097 120.097 118.648 1.449 RESID 22 (Y): C 174.737 174.737 173.589 1.148 RESID 22 (Y): CA 54.666 54.666 57.349 -2.683 RESID 22 (Y): CB 39.667 39.667 42.355 -2.688 RESID 22 (Y): H 7.769 7.769 7.323 0.446 RESID 23 (S): N 115.275 115.275 114.191 1.084 RESID 23 (S): C 174.262 174.262 173.197 1.065 RESID 23 (S): CA 55.888 55.888 55.647 0.241 RESID 23 (S): CB 63.888 63.888 65.388 -1.500 RESID 23 (S): H 8.483 8.483 8.264 0.219 RESID 24 (W): N 127.826 127.826 124.454 3.372 RESID 24 (W): C 176.669 176.669 176.811 -0.142 RESID 24 (W): CA 59.385 59.385 60.547 -1.163 RESID 24 (W): CB 29.479 29.479 29.822 -0.343 RESID 24 (W): H 8.928 8.928 9.004 -0.076 RESID 25 (S): N 111.710 111.710 111.361 0.349 RESID 25 (S): C 174.974 174.974 175.445 -0.471 RESID 25 (S): CA 59.332 59.332 59.856 -0.524 RESID 25 (S): CB 61.888 61.888 64.270 -2.382 RESID 25 (S): H 8.146 8.146 7.820 0.326 RESID 26 (Q): N 119.553 119.553 116.392 3.161 RESID 26 (Q): C 175.991 175.991 175.296 0.695 RESID 26 (Q): CA 56.332 56.332 57.137 -0.805 RESID 26 (Q): CB 27.112 27.112 29.790 -2.678 RESID 26 (Q): H 7.319 7.319 7.946 -0.627 RESID 27 (F): N 116.264 116.264 117.579 -1.315 RESID 27 (F): C 174.635 174.635 174.113 0.522 RESID 27 (F): CA 55.555 55.555 59.023 -3.468 RESID 27 (F): CB 38.556 38.556 42.333 -3.777 RESID 27 (F): H 7.109 7.109 8.125 -1.016 RESID 28 (S): N 114.011 114.011 113.373 0.638 RESID 28 (S): C 173.313 173.313 173.568 -0.255 RESID 28 (S): CA 56.555 56.555 58.132 -1.577 RESID 28 (S): CB 62.665 62.665 63.432 -0.767 RESID 28 (S): H 7.058 7.058 7.847 -0.789 RESID 29 (D): N 123.008 123.008 125.745 -2.737 RESID 29 (D): C 175.991 175.991 176.475 -0.484 RESID 29 (D): CA 53.333 53.333 54.840 -1.507 RESID 29 (D): CB 39.889 39.889 41.909 -2.020 RESID 29 (D): H 8.220 8.220 9.075 -0.855 RESID 30 (V): N 119.570 119.570 114.981 4.589 RESID 30 (V): C 175.788 175.788 174.853 0.935 RESID 30 (V): CA 61.332 61.332 61.032 0.300 RESID 30 (V): CB 31.889 31.889 30.734 1.155 RESID 30 (V): H 7.823 7.823 8.240 -0.417 RESID 31 (E): N 124.976 124.976 120.585 4.391 RESID 31 (E): C 176.229 176.229 176.117 0.112 RESID 31 (E): CA 55.397 55.397 57.400 -2.003 RESID 31 (E): CB 28.704 28.704 29.087 -0.383 RESID 31 (E): H 8.390 8.390 8.562 -0.172 RESID 32 (E): N 122.629 122.629 118.057 4.572 RESID 32 (E): C 175.788 175.788 174.982 0.806 RESID 32 (E): CA 55.444 55.444 57.107 -1.663 RESID 32 (E): CB 29.001 29.001 31.167 -2.166 RESID 32 (E): H 8.307 8.307 8.063 0.244 RESID 33 (N): N 119.996 119.996 117.755 2.241 RESID 33 (N): C 174.601 174.601 174.379 0.222 RESID 33 (N): CA 52.555 52.555 54.112 -1.557 RESID 33 (N): CB 37.778 37.778 38.039 -0.262 RESID 33 (N): H 8.386 8.386 8.604 -0.218 RESID 34 (R): N 122.424 122.424 122.122 0.302 RESID 34 (R): C 176.195 176.195 176.820 -0.625 RESID 34 (R): CA 55.332 55.332 55.413 -0.081 RESID 34 (R): CB 29.334 29.334 30.622 -1.288 RESID 34 (R): H 8.211 8.211 8.506 -0.295 RESID 35 (T): N 116.319 116.319 112.349 3.970 RESID 35 (T): C 174.093 174.093 175.261 -1.168 RESID 35 (T): CA 60.999 60.999 64.162 -3.163 RESID 35 (T): CB 68.887 68.887 68.876 0.011 RESID 35 (T): H 8.143 8.143 8.128 0.015 RESID 36 (E): N 123.405 123.405 119.174 4.231 RESID 36 (E): C 175.279 175.279 175.654 -0.375 RESID 36 (E): CA 55.397 55.397 56.569 -1.172 RESID 36 (E): CB 28.815 28.815 30.279 -1.464 RESID 36 (E): H 8.270 8.270 8.257 0.013 RESID 37 (A): N 126.500 126.500 125.879 0.621 RESID 37 (A): C 175.279 175.279 175.982 -0.703 RESID 37 (A): CA 49.638 49.638 51.179 -1.541 RESID 37 (A): CB 17.074 17.074 18.250 -1.176 RESID 37 (A): H 8.170 8.170 8.118 0.052 RESID 39 (E): N 121.397 121.397 115.972 5.425 RESID 39 (E): C 176.771 176.771 175.115 1.656 RESID 39 (E): CA 55.999 55.999 55.926 0.073 RESID 39 (E): CB 29.001 29.001 29.627 -0.626 RESID 39 (E): H 8.480 8.480 8.460 0.020 RESID 40 (G): N 110.587 110.587 109.469 1.118 RESID 40 (G): C 174.330 174.330 173.884 0.446 RESID 40 (G): CA 44.555 44.555 45.579 -1.024 RESID 40 (G): H 8.388 8.388 8.119 0.269 RESID 41 (T): N 113.357 113.357 112.010 1.347 RESID 41 (T): C 175.279 175.279 174.195 1.084 RESID 41 (T): CA 61.332 61.332 62.442 -1.110 RESID 41 (T): CB 68.887 68.887 69.169 -0.282 RESID 41 (T): H 8.072 8.072 7.726 0.346 RESID 42 (E): N 123.483 123.483 119.709 3.774 RESID 42 (E): C 177.076 177.076 176.625 0.451 RESID 42 (E): CA 56.505 56.505 56.984 -0.479 RESID 42 (E): CB 28.040 28.040 30.592 -2.552 RESID 42 (E): H 8.741 8.741 8.161 0.580 RESID 43 (S): N 115.380 115.380 115.777 -0.397 RESID 43 (S): C 175.483 175.483 174.763 0.720 RESID 43 (S): CA 57.999 57.999 60.575 -2.575 RESID 43 (S): CB 62.221 62.221 63.628 -1.407 RESID 43 (S): H 8.297 8.297 8.174 0.123 RESID 86 (V): N 118.964 118.964 121.484 -2.520 RESID 86 (V): C 176.466 176.466 176.315 0.151 RESID 86 (V): CA 64.999 64.999 65.185 -0.186 RESID 86 (V): CB 30.112 30.112 31.857 -1.744 RESID 86 (V): H 7.342 7.342 8.415 -1.073 RESID 87 (K): N 118.061 118.061 119.106 -1.045 RESID 87 (K): C 178.669 178.669 178.644 0.025 RESID 87 (K): CA 58.443 58.443 59.527 -1.084 RESID 87 (K): CB 30.778 30.778 32.212 -1.434 RESID 87 (K): H 7.312 7.312 8.034 -0.722 RESID 88 (Q): N 116.417 116.417 118.676 -2.259 RESID 88 (Q): C 177.212 177.212 177.819 -0.607 RESID 88 (Q): CA 57.888 57.888 58.481 -0.593 RESID 88 (Q): CB 26.890 26.890 28.623 -1.733 RESID 88 (Q): H 7.924 7.924 7.713 0.211 RESID 89 (A): N 120.666 120.666 122.642 -1.976 RESID 89 (A): C 179.076 179.076 178.834 0.242 RESID 89 (A): CA 53.999 53.999 54.896 -0.897 RESID 89 (A): CB 17.113 17.113 18.276 -1.163 RESID 89 (A): H 7.605 7.605 8.342 -0.737 RESID 90 (L): N 119.883 119.883 118.086 1.797 RESID 90 (L): C 179.178 179.178 178.547 0.631 RESID 90 (L): CA 57.332 57.332 57.023 0.309 RESID 90 (L): CB 40.889 40.889 41.147 -0.258 RESID 90 (L): H 8.283 8.283 7.386 0.897 RESID 91 (R): N 118.692 118.692 118.569 0.123 RESID 91 (R): C 178.432 178.432 178.054 0.378 RESID 91 (R): CA 59.666 59.666 58.392 1.274 RESID 91 (R): CB 29.334 29.334 29.491 -0.157 RESID 91 (R): H 8.011 8.011 7.141 0.870 RESID 92 (E): N 116.799 116.799 118.282 -1.483 RESID 92 (E): C 179.788 179.788 178.830 0.958 RESID 92 (E): CA 58.110 58.110 58.971 -0.861 RESID 92 (E): CB 27.890 27.890 29.183 -1.293 RESID 92 (E): H 7.802 7.802 7.506 0.296 RESID 93 (A): N 124.583 124.583 119.755 4.828 RESID 93 (A): C 180.161 180.161 179.130 1.031 RESID 93 (A): CA 54.290 54.290 53.677 0.613 RESID 93 (A): CB 18.071 18.071 18.366 -0.295 RESID 93 (A): H 8.795 8.795 8.073 0.722 RESID 94 (G): N 107.341 107.341 104.651 2.690 RESID 94 (G): C 175.673 175.673 174.453 1.220 RESID 94 (G): CA 46.333 46.333 46.608 -0.275 RESID 94 (G): H 8.949 8.949 7.563 1.386 RESID 95 (D): N 122.494 122.494 114.109 8.385 RESID 95 (D): C 175.822 175.822 176.112 -0.290 RESID 95 (D): CA 62.448 62.448 53.012 9.436 RESID 95 (D): CB 38.604 38.604 41.654 -3.050 RESID 95 (D): H 8.129 8.129 7.456 0.673 RESID 96 (E): N 123.198 123.198 118.852 4.346 RESID 96 (E): C 177.367 177.367 176.454 0.913 RESID 96 (E): CA 57.391 57.391 58.349 -0.958 RESID 96 (E): CB 27.929 27.929 30.411 -2.482 RESID 96 (E): H 8.691 8.691 7.736 0.955 RESID 97 (F): N 113.232 113.232 118.016 -4.784 RESID 97 (F): C 175.163 175.163 177.148 -1.985 RESID 97 (F): CA 61.888 61.888 60.536 1.352 RESID 97 (F): H 7.939 7.939 7.940 -0.001 N HA C CA CB H RESID 2 (S): 0.582 ----- -0.666 -2.850 -0.817 -0.121 RESID 3 (Q): 1.185 ----- -1.178 -2.985 -0.935 0.274 RESID 4 (S): 2.951 ----- -0.549 -1.608 -0.767 0.205 RESID 5 (N): 2.535 ----- -0.103 -0.650 -1.405 -0.021 RESID 6 (R): -1.213 ----- -1.134 -1.858 -1.924 0.438 RESID 7 (E): -1.334 ----- 0.860 -0.542 -0.913 -0.277 RESID 8 (L): -0.712 ----- -0.124 -1.154 -2.015 0.481 RESID 9 (V): 1.407 ----- -0.817 0.539 0.092 -0.280 RESID 10 (V): -2.056 ----- 0.749 -0.433 -0.127 0.939 RESID 11 (D): -0.636 ----- -1.483 0.248 0.933 -0.007 RESID 12 (F): 1.679 ----- 0.657 1.614 0.074 0.285 RESID 13 (L): -3.712 ----- 0.455 0.252 -0.837 1.442 RESID 14 (S): -0.989 ----- 0.339 -0.268 -2.248 0.315 RESID 15 (Y): 1.876 ----- 0.379 -2.079 -2.077 0.433 RESID 16 (K): 0.603 ----- 0.543 -2.770 -3.747 0.266 RESID 17 (L): -1.079 ----- 0.815 0.022 -2.256 0.341 RESID 18 (S): 3.485 ----- 2.552 -0.742 -1.409 0.119 RESID 19 (Q): 3.459 ----- -0.583 -0.623 -1.564 0.001 RESID 20 (K): -0.491 ----- -1.291 -2.995 -2.539 -0.476 RESID 21 (G): -0.084 ----- 0.755 -0.558 ----- -0.112 RESID 22 (Y): 1.449 ----- 1.148 -2.683 -2.688 0.446 RESID 23 (S): 1.084 ----- 1.065 0.241 -1.500 0.219 RESID 24 (W): 3.372 ----- -0.142 -1.163 -0.343 -0.076 RESID 25 (S): 0.349 ----- -0.471 -0.524 -2.382 0.326 RESID 26 (Q): 3.161 ----- 0.695 -0.805 -2.678 -0.627 RESID 27 (F): -1.315 ----- 0.522 -3.468 -3.777 -1.016 RESID 28 (S): 0.638 ----- -0.255 -1.577 -0.767 -0.789 RESID 29 (D): -2.737 ----- -0.484 -1.507 -2.020 -0.855 RESID 30 (V): 4.589 ----- 0.935 0.300 1.155 -0.417 RESID 31 (E): 4.391 ----- 0.112 -2.003 -0.383 -0.172 RESID 32 (E): 4.572 ----- 0.806 -1.663 -2.166 0.244 RESID 33 (N): 2.241 ----- 0.222 -1.557 -0.262 -0.218 RESID 34 (R): 0.302 ----- -0.625 -0.081 -1.288 -0.295 RESID 35 (T): 3.970 ----- -1.168 -3.163 0.011 0.015 RESID 36 (E): 4.231 ----- -0.375 -1.172 -1.464 0.013 RESID 37 (A): 0.621 ----- -0.703 -1.541 -1.176 0.052 RESID 39 (E): 5.425 ----- 1.656 0.073 -0.626 0.020 RESID 40 (G): 1.118 ----- 0.446 -1.024 ----- 0.269 RESID 41 (T): 1.347 ----- 1.084 -1.110 -0.282 0.346 RESID 42 (E): 3.774 ----- 0.451 -0.479 -2.552 0.580 RESID 43 (S): -0.397 ----- 0.720 -2.575 -1.407 0.123 RESID 86 (V): -2.520 ----- 0.151 -0.186 -1.744 -1.073 RESID 87 (K): -1.045 ----- 0.025 -1.084 -1.434 -0.722 RESID 88 (Q): -2.259 ----- -0.607 -0.593 -1.733 0.211 RESID 89 (A): -1.976 ----- 0.242 -0.897 -1.163 -0.737 RESID 90 (L): 1.797 ----- 0.631 0.309 -0.258 0.897 RESID 91 (R): 0.123 ----- 0.378 1.274 -0.157 0.870 RESID 92 (E): -1.483 ----- 0.958 -0.861 -1.293 0.296 RESID 93 (A): 4.828 ----- 1.031 0.613 -0.295 0.722 RESID 94 (G): 2.690 ----- 1.220 -0.275 ----- 1.386 RESID 95 (D): 8.385 ----- -0.290 9.436 -3.050 0.673 RESID 96 (E): 4.346 ----- 0.913 -0.958 -2.482 0.955 RESID 97 (F): -4.784 ----- -1.985 1.352 ----- -0.001 DATA CS_STAT_INFO N RMS: 2.800 ppm Count: 54 Average Difference: -1.037 +/- 2.625 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.868 ppm Count: 54 Average Difference: -0.148 +/- 0.864 ppm DATA CS_STAT_INFO CA RMS: 1.955 ppm Count: 54 Average Difference: 0.710 +/- 1.838 ppm DATA CS_STAT_INFO CB RMS: 1.701 ppm Count: 50 Average Difference: 1.325 +/- 1.077 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 54 Average Difference: -0.097 +/- 0.554 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.233 120.233 120.308 -0.075 RESID 1 (M): C 176.466 176.466 175.201 1.265 RESID 1 (M): CA 54.999 54.999 56.308 -1.309 RESID 1 (M): CB 31.334 31.334 31.926 -0.592 RESID 1 (M): H 8.288 8.288 9.019 -0.731 RESID 2 (S): N 117.150 117.150 107.592 9.558 RESID 2 (S): C 175.585 175.585 175.010 0.575 RESID 2 (S): CA 58.221 58.221 59.349 -1.128 RESID 2 (S): CB 62.221 62.221 61.409 0.812 RESID 2 (S): H 8.191 8.191 8.261 -0.070 RESID 3 (Q): N 122.952 122.952 121.298 1.654 RESID 3 (Q): C 176.703 176.703 177.172 -0.469 RESID 3 (Q): CA 55.888 55.888 59.524 -3.636 RESID 3 (Q): CB 27.445 27.445 29.071 -1.626 RESID 3 (Q): H 8.334 8.334 8.163 0.171 RESID 4 (S): N 117.024 117.024 114.716 2.308 RESID 4 (S): C 176.059 176.059 176.434 -0.375 RESID 4 (S): CA 59.443 59.443 61.080 -1.637 RESID 4 (S): CB 61.888 61.888 62.642 -0.754 RESID 4 (S): H 8.300 8.300 8.688 -0.388 RESID 5 (N): N 122.025 122.025 120.215 1.810 RESID 5 (N): C 177.049 177.049 176.971 0.078 RESID 5 (N): CA 55.110 55.110 55.766 -0.656 RESID 5 (N): CB 37.454 37.454 38.427 -0.973 RESID 5 (N): H 8.517 8.517 8.140 0.377 RESID 6 (R): N 119.117 119.117 121.031 -1.914 RESID 6 (R): C 177.144 177.144 178.415 -1.271 RESID 6 (R): CA 57.366 57.366 60.174 -2.808 RESID 6 (R): CB 28.348 28.348 30.115 -1.767 RESID 6 (R): H 8.194 8.194 7.914 0.280 RESID 7 (E): N 117.987 117.987 118.941 -0.954 RESID 7 (E): C 179.178 179.178 178.817 0.361 RESID 7 (E): CA 58.332 58.332 59.117 -0.785 RESID 7 (E): CB 28.112 28.112 29.265 -1.153 RESID 7 (E): H 7.902 7.902 7.712 0.190 RESID 8 (L): N 120.359 120.359 121.928 -1.569 RESID 8 (L): C 178.161 178.161 178.828 -0.667 RESID 8 (L): CA 56.999 56.999 58.225 -1.226 RESID 8 (L): CB 40.222 40.222 42.046 -1.824 RESID 8 (L): H 7.690 7.690 7.721 -0.031 RESID 9 (V): N 117.926 117.926 118.622 -0.696 RESID 9 (V): C 176.839 176.839 178.173 -1.334 RESID 9 (V): CA 66.554 66.554 66.045 0.509 RESID 9 (V): CB 31.001 31.001 30.670 0.331 RESID 9 (V): H 7.512 7.512 8.327 -0.815 RESID 10 (V): N 117.730 117.730 121.049 -3.319 RESID 10 (V): C 178.364 178.364 178.225 0.139 RESID 10 (V): CA 65.999 65.999 67.020 -1.021 RESID 10 (V): CB 30.112 30.112 30.355 -0.243 RESID 10 (V): H 8.254 8.254 8.463 -0.209 RESID 11 (D): N 121.346 121.346 120.216 1.130 RESID 11 (D): C 177.212 177.212 178.734 -1.522 RESID 11 (D): CA 57.999 57.999 57.455 0.544 RESID 11 (D): CB 42.111 42.111 40.846 1.265 RESID 11 (D): H 8.029 8.029 8.471 -0.442 RESID 12 (F): N 120.632 120.632 120.160 0.472 RESID 12 (F): C 177.890 177.890 178.099 -0.209 RESID 12 (F): CA 62.110 62.110 61.661 0.449 RESID 12 (F): CB 38.778 38.778 39.350 -0.572 RESID 12 (F): H 8.120 8.120 7.829 0.291 RESID 13 (L): N 117.068 117.068 120.782 -3.714 RESID 13 (L): C 179.280 179.280 179.230 0.050 RESID 13 (L): CA 57.555 57.555 58.607 -1.052 RESID 13 (L): CB 40.222 40.222 41.914 -1.692 RESID 13 (L): H 8.770 8.770 9.117 -0.347 RESID 14 (S): N 114.398 114.398 115.126 -0.728 RESID 14 (S): C 176.941 176.941 176.703 0.238 RESID 14 (S): CA 61.777 61.777 62.090 -0.313 RESID 14 (S): CB 60.824 60.824 63.453 -2.629 RESID 14 (S): H 8.407 8.407 8.771 -0.364 RESID 15 (Y): N 125.435 125.435 122.764 2.671 RESID 15 (Y): C 177.991 177.991 177.257 0.734 RESID 15 (Y): CA 59.274 59.274 61.753 -2.479 RESID 15 (Y): CB 36.457 36.457 38.621 -2.164 RESID 15 (Y): H 8.129 8.129 8.431 -0.302 RESID 16 (K): N 120.549 120.549 118.994 1.555 RESID 16 (K): C 180.127 180.127 179.162 0.965 RESID 16 (K): CA 56.221 56.221 58.366 -2.145 RESID 16 (K): CB 28.223 28.223 32.340 -4.117 RESID 16 (K): H 8.150 8.150 7.794 0.356 RESID 17 (L): N 118.843 118.843 119.380 -0.537 RESID 17 (L): C 179.653 179.653 178.884 0.769 RESID 17 (L): CA 57.777 57.777 57.328 0.449 RESID 17 (L): CB 39.667 39.667 42.248 -2.581 RESID 17 (L): H 8.581 8.581 8.703 -0.122 RESID 18 (S): N 117.814 117.814 114.752 3.062 RESID 18 (S): C 178.297 178.297 175.943 2.354 RESID 18 (S): CA 60.492 60.492 61.727 -1.235 RESID 18 (S): CB 61.600 61.600 63.061 -1.461 RESID 18 (S): H 8.272 8.272 8.205 0.067 RESID 19 (Q): N 123.182 123.182 120.020 3.162 RESID 19 (Q): C 176.941 176.941 177.466 -0.525 RESID 19 (Q): CA 57.666 57.666 58.187 -0.521 RESID 19 (Q): CB 27.334 27.334 28.603 -1.269 RESID 19 (Q): H 7.562 7.562 7.736 -0.174 RESID 20 (K): N 116.732 116.732 117.210 -0.478 RESID 20 (K): C 175.178 175.178 176.490 -1.312 RESID 20 (K): CA 52.999 52.999 55.623 -2.624 RESID 20 (K): CB 31.445 31.445 33.684 -2.239 RESID 20 (K): H 7.114 7.114 7.748 -0.634 RESID 21 (G): N 105.804 105.804 106.802 -0.998 RESID 21 (G): C 173.652 173.652 173.490 0.162 RESID 21 (G): CA 44.210 44.210 45.026 -0.816 RESID 21 (G): H 7.451 7.451 7.699 -0.248 RESID 22 (Y): N 120.097 120.097 119.522 0.575 RESID 22 (Y): C 174.737 174.737 173.635 1.102 RESID 22 (Y): CA 54.666 54.666 57.432 -2.766 RESID 22 (Y): CB 39.667 39.667 42.409 -2.742 RESID 22 (Y): H 7.769 7.769 7.647 0.122 RESID 23 (S): N 115.275 115.275 114.533 0.742 RESID 23 (S): C 174.262 174.262 175.155 -0.893 RESID 23 (S): CA 55.888 55.888 57.182 -1.294 RESID 23 (S): CB 63.888 63.888 64.708 -0.820 RESID 23 (S): H 8.483 8.483 8.362 0.121 RESID 24 (W): N 127.826 127.826 124.474 3.352 RESID 24 (W): C 176.669 176.669 176.015 0.654 RESID 24 (W): CA 59.385 59.385 59.101 0.284 RESID 24 (W): CB 29.479 29.479 28.756 0.723 RESID 24 (W): H 8.928 8.928 9.631 -0.703 RESID 25 (S): N 111.710 111.710 115.404 -3.694 RESID 25 (S): C 174.974 174.974 174.336 0.638 RESID 25 (S): CA 59.332 59.332 56.967 2.365 RESID 25 (S): CB 61.888 61.888 62.887 -0.999 RESID 25 (S): H 8.146 8.146 7.587 0.559 RESID 26 (Q): N 119.553 119.553 118.498 1.055 RESID 26 (Q): C 175.991 175.991 174.297 1.694 RESID 26 (Q): CA 56.332 56.332 57.211 -0.879 RESID 26 (Q): CB 27.112 27.112 27.112 0.000 RESID 26 (Q): H 7.319 7.319 7.826 -0.507 RESID 27 (F): N 116.264 116.264 117.180 -0.916 RESID 27 (F): C 174.635 174.635 174.324 0.311 RESID 27 (F): CA 55.555 55.555 57.933 -2.378 RESID 27 (F): CB 38.556 38.556 39.987 -1.431 RESID 27 (F): H 7.109 7.109 8.207 -1.098 RESID 28 (S): N 114.011 114.011 115.858 -1.847 RESID 28 (S): C 173.313 173.313 174.129 -0.816 RESID 28 (S): CA 56.555 56.555 58.499 -1.944 RESID 28 (S): CB 62.665 62.665 63.523 -0.858 RESID 28 (S): H 7.058 7.058 8.328 -1.270 RESID 29 (D): N 123.008 123.008 125.819 -2.811 RESID 29 (D): C 175.991 175.991 175.741 0.250 RESID 29 (D): CA 53.333 53.333 55.458 -2.125 RESID 29 (D): CB 39.889 39.889 41.178 -1.289 RESID 29 (D): H 8.220 8.220 9.116 -0.896 RESID 30 (V): N 119.570 119.570 118.357 1.213 RESID 30 (V): C 175.788 175.788 175.698 0.090 RESID 30 (V): CA 61.332 61.332 63.213 -1.881 RESID 30 (V): CB 31.889 31.889 31.075 0.814 RESID 30 (V): H 7.823 7.823 7.978 -0.155 RESID 31 (E): N 124.976 124.976 125.161 -0.185 RESID 31 (E): C 176.229 176.229 175.674 0.555 RESID 31 (E): CA 55.397 55.397 57.366 -1.969 RESID 31 (E): CB 28.704 28.704 29.537 -0.833 RESID 31 (E): H 8.390 8.390 8.703 -0.313 RESID 32 (E): N 122.629 122.629 119.314 3.315 RESID 32 (E): C 175.788 175.788 176.275 -0.487 RESID 32 (E): CA 55.444 55.444 56.175 -0.731 RESID 32 (E): CB 29.001 29.001 29.578 -0.577 RESID 32 (E): H 8.307 8.307 8.717 -0.410 RESID 33 (N): N 119.996 119.996 118.356 1.640 RESID 33 (N): C 174.601 174.601 174.551 0.050 RESID 33 (N): CA 52.555 52.555 52.972 -0.417 RESID 33 (N): CB 37.778 37.778 38.044 -0.266 RESID 33 (N): H 8.386 8.386 8.131 0.255 RESID 34 (R): N 122.424 122.424 119.275 3.149 RESID 34 (R): C 176.195 176.195 176.696 -0.501 RESID 34 (R): CA 55.332 55.332 55.836 -0.504 RESID 34 (R): CB 29.334 29.334 30.782 -1.448 RESID 34 (R): H 8.211 8.211 7.458 0.753 RESID 35 (T): N 116.319 116.319 115.094 1.225 RESID 35 (T): C 174.093 174.093 175.431 -1.338 RESID 35 (T): CA 60.999 60.999 64.779 -3.780 RESID 35 (T): CB 68.887 68.887 69.225 -0.338 RESID 35 (T): H 8.143 8.143 8.528 -0.385 RESID 36 (E): N 123.405 123.405 116.770 6.635 RESID 36 (E): C 175.279 175.279 174.542 0.737 RESID 36 (E): CA 55.397 55.397 56.693 -1.296 RESID 36 (E): CB 28.815 28.815 30.488 -1.673 RESID 36 (E): H 8.270 8.270 7.880 0.390 RESID 37 (A): N 126.500 126.500 125.269 1.231 RESID 37 (A): C 175.279 175.279 175.738 -0.459 RESID 37 (A): CA 49.638 49.638 50.188 -0.550 RESID 37 (A): CB 17.074 17.074 19.144 -2.070 RESID 37 (A): H 8.170 8.170 8.009 0.161 RESID 39 (E): N 121.397 121.397 120.516 0.881 RESID 39 (E): C 176.771 176.771 178.139 -1.368 RESID 39 (E): CA 55.999 55.999 56.717 -0.718 RESID 39 (E): CB 29.001 29.001 30.332 -1.331 RESID 39 (E): H 8.480 8.480 8.772 -0.292 RESID 40 (G): N 110.587 110.587 106.606 3.981 RESID 40 (G): C 174.330 174.330 175.056 -0.726 RESID 40 (G): CA 44.555 44.555 45.564 -1.009 RESID 40 (G): H 8.388 8.388 8.597 -0.209 RESID 41 (T): N 113.357 113.357 115.192 -1.835 RESID 41 (T): C 175.279 175.279 173.153 2.126 RESID 41 (T): CA 61.332 61.332 61.532 -0.201 RESID 41 (T): CB 68.887 68.887 69.708 -0.821 RESID 41 (T): H 8.072 8.072 7.824 0.248 RESID 42 (E): N 123.483 123.483 120.022 3.461 RESID 42 (E): C 177.076 177.076 176.257 0.819 RESID 42 (E): CA 56.505 56.505 57.808 -1.303 RESID 42 (E): CB 28.040 28.040 30.911 -2.871 RESID 42 (E): H 8.741 8.741 8.293 0.448 RESID 43 (S): N 115.380 115.380 115.143 0.237 RESID 43 (S): C 175.483 175.483 174.681 0.802 RESID 43 (S): CA 57.999 57.999 59.110 -1.111 RESID 43 (S): CB 62.221 62.221 64.143 -1.922 RESID 43 (S): H 8.297 8.297 8.060 0.237 RESID 86 (V): N 118.964 118.964 121.472 -2.508 RESID 86 (V): C 176.466 176.466 176.595 -0.129 RESID 86 (V): CA 64.999 64.999 65.265 -0.266 RESID 86 (V): CB 30.112 30.112 32.133 -2.021 RESID 86 (V): H 7.342 7.342 8.095 -0.753 RESID 87 (K): N 118.061 118.061 119.265 -1.204 RESID 87 (K): C 178.669 178.669 178.719 -0.050 RESID 87 (K): CA 58.443 58.443 59.722 -1.279 RESID 87 (K): CB 30.778 30.778 32.159 -1.381 RESID 87 (K): H 7.312 7.312 7.947 -0.635 RESID 88 (Q): N 116.417 116.417 118.939 -2.522 RESID 88 (Q): C 177.212 177.212 177.940 -0.728 RESID 88 (Q): CA 57.888 57.888 58.169 -0.281 RESID 88 (Q): CB 26.890 26.890 28.377 -1.486 RESID 88 (Q): H 7.924 7.924 7.895 0.029 RESID 89 (A): N 120.666 120.666 122.596 -1.930 RESID 89 (A): C 179.076 179.076 179.524 -0.448 RESID 89 (A): CA 53.999 53.999 54.709 -0.710 RESID 89 (A): CB 17.113 17.113 17.927 -0.814 RESID 89 (A): H 7.605 7.605 8.326 -0.721 RESID 90 (L): N 119.883 119.883 119.840 0.043 RESID 90 (L): C 179.178 179.178 179.130 0.048 RESID 90 (L): CA 57.332 57.332 58.741 -1.409 RESID 90 (L): CB 40.889 40.889 41.675 -0.786 RESID 90 (L): H 8.283 8.283 8.023 0.260 RESID 91 (R): N 118.692 118.692 118.063 0.629 RESID 91 (R): C 178.432 178.432 178.525 -0.093 RESID 91 (R): CA 59.666 59.666 59.527 0.139 RESID 91 (R): CB 29.334 29.334 30.049 -0.715 RESID 91 (R): H 8.011 8.011 7.532 0.479 RESID 92 (E): N 116.799 116.799 119.341 -2.542 RESID 92 (E): C 179.788 179.788 178.746 1.042 RESID 92 (E): CA 58.110 58.110 58.850 -0.740 RESID 92 (E): CB 27.890 27.890 29.005 -1.115 RESID 92 (E): H 7.802 7.802 7.687 0.115 RESID 93 (A): N 124.583 124.583 120.357 4.226 RESID 93 (A): C 180.161 180.161 180.082 0.079 RESID 93 (A): CA 54.290 54.290 54.443 -0.153 RESID 93 (A): CB 18.071 18.071 18.675 -0.605 RESID 93 (A): H 8.795 8.795 8.138 0.657 RESID 94 (G): N 107.341 107.341 107.724 -0.383 RESID 94 (G): C 175.673 175.673 175.019 0.654 RESID 94 (G): CA 46.333 46.333 47.563 -1.230 RESID 94 (G): H 8.949 8.949 8.093 0.856 RESID 95 (D): N 122.494 122.494 118.623 3.871 RESID 95 (D): C 175.822 175.822 176.195 -0.373 RESID 95 (D): CA 62.448 62.448 54.403 8.045 RESID 95 (D): CB 38.604 38.604 40.666 -2.062 RESID 95 (D): H 8.129 8.129 7.753 0.376 RESID 96 (E): N 123.198 123.198 119.363 3.835 RESID 96 (E): C 177.367 177.367 176.734 0.633 RESID 96 (E): CA 57.391 57.391 58.370 -0.979 RESID 96 (E): CB 27.929 27.929 30.634 -2.704 RESID 96 (E): H 8.691 8.691 8.158 0.533 RESID 97 (F): N 113.232 113.232 116.302 -3.070 RESID 97 (F): C 175.163 175.163 176.888 -1.725 RESID 97 (F): CA 61.888 61.888 60.516 1.372 RESID 97 (F): H 7.939 7.939 7.614 0.325 N HA C CA CB H RESID 2 (S): 9.558 ----- 0.575 -1.128 0.812 -0.070 RESID 3 (Q): 1.654 ----- -0.469 -3.636 -1.626 0.171 RESID 4 (S): 2.308 ----- -0.375 -1.637 -0.754 -0.388 RESID 5 (N): 1.810 ----- 0.078 -0.656 -0.973 0.377 RESID 6 (R): -1.914 ----- -1.271 -2.808 -1.767 0.280 RESID 7 (E): -0.954 ----- 0.361 -0.785 -1.153 0.190 RESID 8 (L): -1.569 ----- -0.667 -1.226 -1.824 -0.031 RESID 9 (V): -0.696 ----- -1.334 0.509 0.331 -0.815 RESID 10 (V): -3.319 ----- 0.139 -1.021 -0.243 -0.209 RESID 11 (D): 1.130 ----- -1.522 0.544 1.265 -0.442 RESID 12 (F): 0.472 ----- -0.209 0.449 -0.572 0.291 RESID 13 (L): -3.714 ----- 0.050 -1.052 -1.692 -0.347 RESID 14 (S): -0.728 ----- 0.238 -0.313 -2.629 -0.364 RESID 15 (Y): 2.671 ----- 0.734 -2.479 -2.164 -0.302 RESID 16 (K): 1.555 ----- 0.965 -2.145 -4.117 0.356 RESID 17 (L): -0.537 ----- 0.769 0.449 -2.581 -0.122 RESID 18 (S): 3.062 ----- 2.354 -1.235 -1.461 0.067 RESID 19 (Q): 3.162 ----- -0.525 -0.521 -1.269 -0.174 RESID 20 (K): -0.478 ----- -1.312 -2.624 -2.239 -0.634 RESID 21 (G): -0.998 ----- 0.162 -0.816 ----- -0.248 RESID 22 (Y): 0.575 ----- 1.102 -2.766 -2.742 0.122 RESID 23 (S): 0.742 ----- -0.893 -1.294 -0.820 0.121 RESID 24 (W): 3.352 ----- 0.654 0.284 0.723 -0.703 RESID 25 (S): -3.694 ----- 0.638 2.365 -0.999 0.559 RESID 26 (Q): 1.055 ----- 1.694 -0.879 0.000 -0.507 RESID 27 (F): -0.916 ----- 0.311 -2.378 -1.431 -1.098 RESID 28 (S): -1.847 ----- -0.816 -1.944 -0.858 -1.270 RESID 29 (D): -2.811 ----- 0.250 -2.125 -1.289 -0.896 RESID 30 (V): 1.213 ----- 0.090 -1.881 0.814 -0.155 RESID 31 (E): -0.185 ----- 0.555 -1.969 -0.833 -0.313 RESID 32 (E): 3.315 ----- -0.487 -0.731 -0.577 -0.410 RESID 33 (N): 1.640 ----- 0.050 -0.417 -0.266 0.255 RESID 34 (R): 3.149 ----- -0.501 -0.504 -1.448 0.753 RESID 35 (T): 1.225 ----- -1.338 -3.780 -0.338 -0.385 RESID 36 (E): 6.635 ----- 0.737 -1.296 -1.673 0.390 RESID 37 (A): 1.231 ----- -0.459 -0.550 -2.070 0.161 RESID 39 (E): 0.881 ----- -1.368 -0.718 -1.331 -0.292 RESID 40 (G): 3.981 ----- -0.726 -1.009 ----- -0.209 RESID 41 (T): -1.835 ----- 2.126 -0.201 -0.821 0.248 RESID 42 (E): 3.461 ----- 0.819 -1.303 -2.871 0.448 RESID 43 (S): 0.237 ----- 0.802 -1.111 -1.922 0.237 RESID 86 (V): -2.508 ----- -0.129 -0.266 -2.021 -0.753 RESID 87 (K): -1.204 ----- -0.050 -1.279 -1.381 -0.635 RESID 88 (Q): -2.522 ----- -0.728 -0.281 -1.486 0.029 RESID 89 (A): -1.930 ----- -0.448 -0.710 -0.814 -0.721 RESID 90 (L): 0.043 ----- 0.048 -1.409 -0.786 0.260 RESID 91 (R): 0.629 ----- -0.093 0.139 -0.715 0.479 RESID 92 (E): -2.542 ----- 1.042 -0.740 -1.115 0.115 RESID 93 (A): 4.226 ----- 0.079 -0.153 -0.605 0.657 RESID 94 (G): -0.383 ----- 0.654 -1.230 ----- 0.856 RESID 95 (D): 3.871 ----- -0.373 8.045 -2.062 0.376 RESID 96 (E): 3.835 ----- 0.633 -0.979 -2.704 0.533 RESID 97 (F): -3.070 ----- -1.725 1.372 ----- 0.325 DATA CS_STAT_INFO N RMS: 2.696 ppm Count: 54 Average Difference: -0.597 +/- 2.654 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.885 ppm Count: 54 Average Difference: -0.040 +/- 0.892 ppm DATA CS_STAT_INFO CA RMS: 1.853 ppm Count: 54 Average Difference: 0.836 +/- 1.669 ppm DATA CS_STAT_INFO CB RMS: 1.579 ppm Count: 50 Average Difference: 1.194 +/- 1.044 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 54 Average Difference: 0.085 +/- 0.485 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.233 120.233 124.375 -4.142 RESID 1 (M): C 176.466 176.466 176.135 0.331 RESID 1 (M): CA 54.999 54.999 54.894 0.105 RESID 1 (M): CB 31.334 31.334 30.802 0.532 RESID 1 (M): H 8.288 8.288 9.004 -0.716 RESID 2 (S): N 117.150 117.150 114.806 2.344 RESID 2 (S): C 175.585 175.585 175.057 0.528 RESID 2 (S): CA 58.221 58.221 58.123 0.098 RESID 2 (S): CB 62.221 62.221 63.301 -1.080 RESID 2 (S): H 8.191 8.191 7.785 0.406 RESID 3 (Q): N 122.952 122.952 121.916 1.036 RESID 3 (Q): C 176.703 176.703 177.985 -1.282 RESID 3 (Q): CA 55.888 55.888 59.331 -3.443 RESID 3 (Q): CB 27.445 27.445 28.659 -1.214 RESID 3 (Q): H 8.334 8.334 8.116 0.218 RESID 4 (S): N 117.024 117.024 113.363 3.661 RESID 4 (S): C 176.059 176.059 176.153 -0.094 RESID 4 (S): CA 59.443 59.443 60.870 -1.427 RESID 4 (S): CB 61.888 61.888 62.834 -0.946 RESID 4 (S): H 8.300 8.300 8.659 -0.359 RESID 5 (N): N 122.025 122.025 118.864 3.161 RESID 5 (N): C 177.049 177.049 177.525 -0.476 RESID 5 (N): CA 55.110 55.110 55.954 -0.844 RESID 5 (N): CB 37.454 37.454 38.094 -0.640 RESID 5 (N): H 8.517 8.517 8.606 -0.089 RESID 6 (R): N 119.117 119.117 121.457 -2.340 RESID 6 (R): C 177.144 177.144 178.246 -1.102 RESID 6 (R): CA 57.366 57.366 59.843 -2.477 RESID 6 (R): CB 28.348 28.348 30.269 -1.921 RESID 6 (R): H 8.194 8.194 7.767 0.427 RESID 7 (E): N 117.987 117.987 119.077 -1.090 RESID 7 (E): C 179.178 179.178 178.905 0.273 RESID 7 (E): CA 58.332 58.332 58.981 -0.649 RESID 7 (E): CB 28.112 28.112 29.429 -1.317 RESID 7 (E): H 7.902 7.902 7.658 0.244 RESID 8 (L): N 120.359 120.359 122.017 -1.658 RESID 8 (L): C 178.161 178.161 178.200 -0.039 RESID 8 (L): CA 56.999 56.999 58.557 -1.558 RESID 8 (L): CB 40.222 40.222 42.151 -1.929 RESID 8 (L): H 7.690 7.690 8.279 -0.589 RESID 9 (V): N 117.926 117.926 115.696 2.230 RESID 9 (V): C 176.839 176.839 177.802 -0.963 RESID 9 (V): CA 66.554 66.554 65.721 0.833 RESID 9 (V): CB 31.001 31.001 30.645 0.356 RESID 9 (V): H 7.512 7.512 7.612 -0.100 RESID 10 (V): N 117.730 117.730 122.330 -4.600 RESID 10 (V): C 178.364 178.364 177.939 0.425 RESID 10 (V): CA 65.999 65.999 67.074 -1.075 RESID 10 (V): CB 30.112 30.112 31.192 -1.080 RESID 10 (V): H 8.254 8.254 7.326 0.928 RESID 11 (D): N 121.346 121.346 119.496 1.850 RESID 11 (D): C 177.212 177.212 178.148 -0.936 RESID 11 (D): CA 57.999 57.999 57.198 0.801 RESID 11 (D): CB 42.111 42.111 41.186 0.925 RESID 11 (D): H 8.029 8.029 8.512 -0.483 RESID 12 (F): N 120.632 120.632 120.647 -0.015 RESID 12 (F): C 177.890 177.890 177.906 -0.016 RESID 12 (F): CA 62.110 62.110 62.191 -0.081 RESID 12 (F): CB 38.778 38.778 39.288 -0.510 RESID 12 (F): H 8.120 8.120 7.981 0.139 RESID 13 (L): N 117.068 117.068 119.409 -2.341 RESID 13 (L): C 179.280 179.280 179.060 0.220 RESID 13 (L): CA 57.555 57.555 58.099 -0.544 RESID 13 (L): CB 40.222 40.222 40.594 -0.373 RESID 13 (L): H 8.770 8.770 8.974 -0.204 RESID 14 (S): N 114.398 114.398 115.352 -0.954 RESID 14 (S): C 176.941 176.941 176.695 0.246 RESID 14 (S): CA 61.777 61.777 61.742 0.035 RESID 14 (S): CB 60.824 60.824 63.100 -2.276 RESID 14 (S): H 8.407 8.407 7.886 0.521 RESID 15 (Y): N 125.435 125.435 122.966 2.469 RESID 15 (Y): C 177.991 177.991 177.640 0.351 RESID 15 (Y): CA 59.274 59.274 61.481 -2.207 RESID 15 (Y): CB 36.457 36.457 38.669 -2.212 RESID 15 (Y): H 8.129 8.129 8.100 0.029 RESID 16 (K): N 120.549 120.549 119.215 1.334 RESID 16 (K): C 180.127 180.127 179.632 0.495 RESID 16 (K): CA 56.221 56.221 59.265 -3.044 RESID 16 (K): CB 28.223 28.223 32.595 -4.372 RESID 16 (K): H 8.150 8.150 8.221 -0.071 RESID 17 (L): N 118.843 118.843 119.958 -1.115 RESID 17 (L): C 179.653 179.653 178.953 0.700 RESID 17 (L): CA 57.777 57.777 57.577 0.200 RESID 17 (L): CB 39.667 39.667 41.709 -2.042 RESID 17 (L): H 8.581 8.581 8.639 -0.058 RESID 18 (S): N 117.814 117.814 114.975 2.839 RESID 18 (S): C 178.297 178.297 176.064 2.233 RESID 18 (S): CA 60.492 60.492 61.460 -0.968 RESID 18 (S): CB 61.600 61.600 62.760 -1.160 RESID 18 (S): H 8.272 8.272 8.398 -0.126 RESID 19 (Q): N 123.182 123.182 119.943 3.239 RESID 19 (Q): C 176.941 176.941 177.634 -0.693 RESID 19 (Q): CA 57.666 57.666 58.195 -0.529 RESID 19 (Q): CB 27.334 27.334 28.815 -1.481 RESID 19 (Q): H 7.562 7.562 7.480 0.082 RESID 20 (K): N 116.732 116.732 117.759 -1.027 RESID 20 (K): C 175.178 175.178 176.896 -1.718 RESID 20 (K): CA 52.999 52.999 56.599 -3.600 RESID 20 (K): CB 31.445 31.445 34.026 -2.581 RESID 20 (K): H 7.114 7.114 7.850 -0.736 RESID 21 (G): N 105.804 105.804 105.341 0.463 RESID 21 (G): C 173.652 173.652 173.315 0.337 RESID 21 (G): CA 44.210 44.210 44.915 -0.705 RESID 21 (G): H 7.451 7.451 7.777 -0.326 RESID 22 (Y): N 120.097 120.097 119.940 0.157 RESID 22 (Y): C 174.737 174.737 173.078 1.659 RESID 22 (Y): CA 54.666 54.666 57.556 -2.890 RESID 22 (Y): CB 39.667 39.667 42.322 -2.655 RESID 22 (Y): H 7.769 7.769 7.548 0.221 RESID 23 (S): N 115.275 115.275 115.512 -0.237 RESID 23 (S): C 174.262 174.262 174.697 -0.435 RESID 23 (S): CA 55.888 55.888 57.343 -1.455 RESID 23 (S): CB 63.888 63.888 65.159 -1.271 RESID 23 (S): H 8.483 8.483 8.555 -0.072 RESID 24 (W): N 127.826 127.826 126.386 1.440 RESID 24 (W): C 176.669 176.669 176.834 -0.165 RESID 24 (W): CA 59.385 59.385 61.072 -1.687 RESID 24 (W): CB 29.479 29.479 29.864 -0.385 RESID 24 (W): H 8.928 8.928 9.255 -0.327 RESID 25 (S): N 111.710 111.710 112.138 -0.428 RESID 25 (S): C 174.974 174.974 174.735 0.239 RESID 25 (S): CA 59.332 59.332 59.252 0.080 RESID 25 (S): CB 61.888 61.888 63.414 -1.526 RESID 25 (S): H 8.146 8.146 8.372 -0.226 RESID 26 (Q): N 119.553 119.553 119.088 0.465 RESID 26 (Q): C 175.991 175.991 175.909 0.082 RESID 26 (Q): CA 56.332 56.332 56.553 -0.221 RESID 26 (Q): CB 27.112 27.112 27.212 -0.100 RESID 26 (Q): H 7.319 7.319 7.732 -0.413 RESID 27 (F): N 116.264 116.264 117.829 -1.565 RESID 27 (F): C 174.635 174.635 174.198 0.437 RESID 27 (F): CA 55.555 55.555 59.523 -3.968 RESID 27 (F): CB 38.556 38.556 38.324 0.232 RESID 27 (F): H 7.109 7.109 8.206 -1.097 RESID 28 (S): N 114.011 114.011 114.629 -0.618 RESID 28 (S): C 173.313 173.313 172.869 0.444 RESID 28 (S): CA 56.555 56.555 57.504 -0.949 RESID 28 (S): CB 62.665 62.665 65.649 -2.984 RESID 28 (S): H 7.058 7.058 7.894 -0.836 RESID 29 (D): N 123.008 123.008 121.401 1.607 RESID 29 (D): C 175.991 175.991 175.244 0.747 RESID 29 (D): CA 53.333 53.333 52.946 0.387 RESID 29 (D): CB 39.889 39.889 40.466 -0.577 RESID 29 (D): H 8.220 8.220 8.548 -0.328 RESID 30 (V): N 119.570 119.570 117.771 1.799 RESID 30 (V): C 175.788 175.788 174.978 0.810 RESID 30 (V): CA 61.332 61.332 63.274 -1.942 RESID 30 (V): CB 31.889 31.889 31.307 0.582 RESID 30 (V): H 7.823 7.823 8.161 -0.338 RESID 31 (E): N 124.976 124.976 121.731 3.245 RESID 31 (E): C 176.229 176.229 176.402 -0.173 RESID 31 (E): CA 55.397 55.397 55.616 -0.219 RESID 31 (E): CB 28.704 28.704 29.950 -1.246 RESID 31 (E): H 8.390 8.390 8.760 -0.370 RESID 32 (E): N 122.629 122.629 119.549 3.080 RESID 32 (E): C 175.788 175.788 176.960 -1.172 RESID 32 (E): CA 55.444 55.444 58.867 -3.423 RESID 32 (E): CB 29.001 29.001 29.673 -0.672 RESID 32 (E): H 8.307 8.307 8.541 -0.234 RESID 33 (N): N 119.996 119.996 113.566 6.430 RESID 33 (N): C 174.601 174.601 175.030 -0.429 RESID 33 (N): CA 52.555 52.555 53.626 -1.071 RESID 33 (N): CB 37.778 37.778 40.166 -2.388 RESID 33 (N): H 8.386 8.386 8.191 0.195 RESID 34 (R): N 122.424 122.424 119.289 3.135 RESID 34 (R): C 176.195 176.195 174.422 1.773 RESID 34 (R): CA 55.332 55.332 56.380 -1.048 RESID 34 (R): CB 29.334 29.334 31.578 -2.244 RESID 34 (R): H 8.211 8.211 8.011 0.200 RESID 35 (T): N 116.319 116.319 113.190 3.129 RESID 35 (T): C 174.093 174.093 174.641 -0.548 RESID 35 (T): CA 60.999 60.999 62.380 -1.381 RESID 35 (T): CB 68.887 68.887 68.169 0.718 RESID 35 (T): H 8.143 8.143 7.886 0.257 RESID 36 (E): N 123.405 123.405 122.958 0.447 RESID 36 (E): C 175.279 175.279 176.908 -1.629 RESID 36 (E): CA 55.397 55.397 58.174 -2.777 RESID 36 (E): CB 28.815 28.815 29.922 -1.107 RESID 36 (E): H 8.270 8.270 8.830 -0.560 RESID 37 (A): N 126.500 126.500 122.514 3.986 RESID 37 (A): C 175.279 175.279 176.618 -1.339 RESID 37 (A): CA 49.638 49.638 50.937 -1.299 RESID 37 (A): CB 17.074 17.074 18.739 -1.665 RESID 37 (A): H 8.170 8.170 7.825 0.345 RESID 39 (E): N 121.397 121.397 116.413 4.984 RESID 39 (E): C 176.771 176.771 175.592 1.179 RESID 39 (E): CA 55.999 55.999 56.562 -0.563 RESID 39 (E): CB 29.001 29.001 28.994 0.007 RESID 39 (E): H 8.480 8.480 8.312 0.168 RESID 40 (G): N 110.587 110.587 106.749 3.838 RESID 40 (G): C 174.330 174.330 173.695 0.635 RESID 40 (G): CA 44.555 44.555 45.410 -0.855 RESID 40 (G): H 8.388 8.388 8.052 0.336 RESID 41 (T): N 113.357 113.357 110.672 2.685 RESID 41 (T): C 175.279 175.279 173.920 1.359 RESID 41 (T): CA 61.332 61.332 61.919 -0.587 RESID 41 (T): CB 68.887 68.887 70.384 -1.497 RESID 41 (T): H 8.072 8.072 7.605 0.467 RESID 42 (E): N 123.483 123.483 120.173 3.310 RESID 42 (E): C 177.076 177.076 177.100 -0.024 RESID 42 (E): CA 56.505 56.505 57.085 -0.580 RESID 42 (E): CB 28.040 28.040 30.792 -2.752 RESID 42 (E): H 8.741 8.741 8.225 0.516 RESID 43 (S): N 115.380 115.380 114.649 0.731 RESID 43 (S): C 175.483 175.483 174.564 0.919 RESID 43 (S): CA 57.999 57.999 59.662 -1.663 RESID 43 (S): CB 62.221 62.221 64.100 -1.879 RESID 43 (S): H 8.297 8.297 8.187 0.110 RESID 86 (V): N 118.964 118.964 121.110 -2.146 RESID 86 (V): C 176.466 176.466 176.818 -0.352 RESID 86 (V): CA 64.999 64.999 64.998 0.001 RESID 86 (V): CB 30.112 30.112 32.356 -2.244 RESID 86 (V): H 7.342 7.342 8.192 -0.850 RESID 87 (K): N 118.061 118.061 119.116 -1.055 RESID 87 (K): C 178.669 178.669 179.247 -0.578 RESID 87 (K): CA 58.443 58.443 59.776 -1.333 RESID 87 (K): CB 30.778 30.778 32.028 -1.250 RESID 87 (K): H 7.312 7.312 8.237 -0.925 RESID 88 (Q): N 116.417 116.417 119.132 -2.715 RESID 88 (Q): C 177.212 177.212 178.244 -1.032 RESID 88 (Q): CA 57.888 57.888 58.706 -0.818 RESID 88 (Q): CB 26.890 26.890 29.083 -2.193 RESID 88 (Q): H 7.924 7.924 8.090 -0.166 RESID 89 (A): N 120.666 120.666 123.381 -2.715 RESID 89 (A): C 179.076 179.076 179.455 -0.379 RESID 89 (A): CA 53.999 53.999 55.002 -1.003 RESID 89 (A): CB 17.113 17.113 18.758 -1.645 RESID 89 (A): H 7.605 7.605 8.041 -0.436 RESID 90 (L): N 119.883 119.883 119.641 0.242 RESID 90 (L): C 179.178 179.178 178.538 0.640 RESID 90 (L): CA 57.332 57.332 58.463 -1.131 RESID 90 (L): CB 40.889 40.889 40.913 -0.023 RESID 90 (L): H 8.283 8.283 8.442 -0.159 RESID 91 (R): N 118.692 118.692 117.800 0.892 RESID 91 (R): C 178.432 178.432 178.521 -0.089 RESID 91 (R): CA 59.666 59.666 59.286 0.380 RESID 91 (R): CB 29.334 29.334 30.050 -0.716 RESID 91 (R): H 8.011 8.011 7.680 0.331 RESID 92 (E): N 116.799 116.799 119.550 -2.751 RESID 92 (E): C 179.788 179.788 178.666 1.122 RESID 92 (E): CA 58.110 58.110 59.380 -1.270 RESID 92 (E): CB 27.890 27.890 29.210 -1.320 RESID 92 (E): H 7.802 7.802 7.682 0.120 RESID 93 (A): N 124.583 124.583 119.441 5.142 RESID 93 (A): C 180.161 180.161 179.641 0.520 RESID 93 (A): CA 54.290 54.290 54.225 0.065 RESID 93 (A): CB 18.071 18.071 18.706 -0.635 RESID 93 (A): H 8.795 8.795 8.190 0.605 RESID 94 (G): N 107.341 107.341 107.090 0.251 RESID 94 (G): C 175.673 175.673 176.037 -0.364 RESID 94 (G): CA 46.333 46.333 47.302 -0.969 RESID 94 (G): H 8.949 8.949 7.927 1.022 RESID 95 (D): N 122.494 122.494 117.541 4.953 RESID 95 (D): C 175.822 175.822 176.966 -1.144 RESID 95 (D): CA 62.448 62.448 54.947 7.501 RESID 95 (D): CB 38.604 38.604 40.579 -1.975 RESID 95 (D): H 8.129 8.129 8.084 0.045 RESID 96 (E): N 123.198 123.198 117.568 5.630 RESID 96 (E): C 177.367 177.367 176.568 0.799 RESID 96 (E): CA 57.391 57.391 57.312 0.079 RESID 96 (E): CB 27.929 27.929 30.006 -2.077 RESID 96 (E): H 8.691 8.691 7.667 1.024 RESID 97 (F): N 113.232 113.232 118.872 -5.640 RESID 97 (F): C 175.163 175.163 177.051 -1.888 RESID 97 (F): CA 61.888 61.888 61.019 0.869 RESID 97 (F): H 7.939 7.939 7.905 0.034 N HA C CA CB H RESID 2 (S): 2.344 ----- 0.528 0.098 -1.080 0.406 RESID 3 (Q): 1.036 ----- -1.282 -3.443 -1.214 0.218 RESID 4 (S): 3.661 ----- -0.094 -1.427 -0.946 -0.359 RESID 5 (N): 3.161 ----- -0.476 -0.844 -0.640 -0.089 RESID 6 (R): -2.340 ----- -1.102 -2.477 -1.921 0.427 RESID 7 (E): -1.090 ----- 0.273 -0.649 -1.317 0.244 RESID 8 (L): -1.658 ----- -0.039 -1.558 -1.929 -0.589 RESID 9 (V): 2.230 ----- -0.963 0.833 0.356 -0.100 RESID 10 (V): -4.600 ----- 0.425 -1.075 -1.080 0.928 RESID 11 (D): 1.850 ----- -0.936 0.801 0.925 -0.483 RESID 12 (F): -0.015 ----- -0.016 -0.081 -0.510 0.139 RESID 13 (L): -2.341 ----- 0.220 -0.544 -0.373 -0.204 RESID 14 (S): -0.954 ----- 0.246 0.035 -2.276 0.521 RESID 15 (Y): 2.469 ----- 0.351 -2.207 -2.212 0.029 RESID 16 (K): 1.334 ----- 0.495 -3.044 -4.372 -0.071 RESID 17 (L): -1.115 ----- 0.700 0.200 -2.042 -0.058 RESID 18 (S): 2.839 ----- 2.233 -0.968 -1.160 -0.126 RESID 19 (Q): 3.239 ----- -0.693 -0.529 -1.481 0.082 RESID 20 (K): -1.027 ----- -1.718 -3.600 -2.581 -0.736 RESID 21 (G): 0.463 ----- 0.337 -0.705 ----- -0.326 RESID 22 (Y): 0.157 ----- 1.659 -2.890 -2.655 0.221 RESID 23 (S): -0.237 ----- -0.435 -1.455 -1.271 -0.072 RESID 24 (W): 1.440 ----- -0.165 -1.687 -0.385 -0.327 RESID 25 (S): -0.428 ----- 0.239 0.080 -1.526 -0.226 RESID 26 (Q): 0.465 ----- 0.082 -0.221 -0.100 -0.413 RESID 27 (F): -1.565 ----- 0.437 -3.968 0.232 -1.097 RESID 28 (S): -0.618 ----- 0.444 -0.949 -2.984 -0.836 RESID 29 (D): 1.607 ----- 0.747 0.387 -0.577 -0.328 RESID 30 (V): 1.799 ----- 0.810 -1.942 0.582 -0.338 RESID 31 (E): 3.245 ----- -0.173 -0.219 -1.246 -0.370 RESID 32 (E): 3.080 ----- -1.172 -3.423 -0.672 -0.234 RESID 33 (N): 6.430 ----- -0.429 -1.071 -2.388 0.195 RESID 34 (R): 3.135 ----- 1.773 -1.048 -2.244 0.200 RESID 35 (T): 3.129 ----- -0.548 -1.381 0.718 0.257 RESID 36 (E): 0.447 ----- -1.629 -2.777 -1.107 -0.560 RESID 37 (A): 3.986 ----- -1.339 -1.299 -1.665 0.345 RESID 39 (E): 4.984 ----- 1.179 -0.563 0.007 0.168 RESID 40 (G): 3.838 ----- 0.635 -0.855 ----- 0.336 RESID 41 (T): 2.685 ----- 1.359 -0.587 -1.497 0.467 RESID 42 (E): 3.310 ----- -0.024 -0.580 -2.752 0.516 RESID 43 (S): 0.731 ----- 0.919 -1.663 -1.879 0.110 RESID 86 (V): -2.146 ----- -0.352 0.001 -2.244 -0.850 RESID 87 (K): -1.055 ----- -0.578 -1.333 -1.250 -0.925 RESID 88 (Q): -2.715 ----- -1.032 -0.818 -2.193 -0.166 RESID 89 (A): -2.715 ----- -0.379 -1.003 -1.645 -0.436 RESID 90 (L): 0.242 ----- 0.640 -1.131 -0.023 -0.159 RESID 91 (R): 0.892 ----- -0.089 0.380 -0.716 0.331 RESID 92 (E): -2.751 ----- 1.122 -1.270 -1.320 0.120 RESID 93 (A): 5.142 ----- 0.520 0.065 -0.635 0.605 RESID 94 (G): 0.251 ----- -0.364 -0.969 ----- 1.022 RESID 95 (D): 4.953 ----- -1.144 7.501 -1.975 0.045 RESID 96 (E): 5.630 ----- 0.799 0.079 -2.077 1.024 RESID 97 (F): -5.640 ----- -1.888 0.869 ----- 0.034 DATA CS_STAT_INFO N RMS: 2.826 ppm Count: 54 Average Difference: -0.871 +/- 2.714 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.891 ppm Count: 54 Average Difference: -0.008 +/- 0.900 ppm DATA CS_STAT_INFO CA RMS: 1.843 ppm Count: 54 Average Difference: 0.867 +/- 1.642 ppm DATA CS_STAT_INFO CB RMS: 1.648 ppm Count: 50 Average Difference: 1.256 +/- 1.078 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 54 Average Difference: 0.041 +/- 0.472 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.233 120.233 116.146 4.087 RESID 1 (M): C 176.466 176.466 173.921 2.545 RESID 1 (M): CA 54.999 54.999 55.940 -0.941 RESID 1 (M): CB 31.334 31.334 32.014 -0.680 RESID 1 (M): H 8.288 8.288 8.666 -0.378 RESID 2 (S): N 117.150 117.150 107.324 9.826 RESID 2 (S): C 175.585 175.585 175.130 0.455 RESID 2 (S): CA 58.221 58.221 58.123 0.098 RESID 2 (S): CB 62.221 62.221 63.288 -1.067 RESID 2 (S): H 8.191 8.191 7.880 0.311 RESID 3 (Q): N 122.952 122.952 121.169 1.783 RESID 3 (Q): C 176.703 176.703 177.008 -0.305 RESID 3 (Q): CA 55.888 55.888 58.524 -2.636 RESID 3 (Q): CB 27.445 27.445 28.166 -0.721 RESID 3 (Q): H 8.334 8.334 8.664 -0.330 RESID 4 (S): N 117.024 117.024 114.938 2.086 RESID 4 (S): C 176.059 176.059 176.433 -0.374 RESID 4 (S): CA 59.443 59.443 60.666 -1.223 RESID 4 (S): CB 61.888 61.888 63.296 -1.408 RESID 4 (S): H 8.300 8.300 8.251 0.049 RESID 5 (N): N 122.025 122.025 121.188 0.837 RESID 5 (N): C 177.049 177.049 177.042 0.007 RESID 5 (N): CA 55.110 55.110 56.724 -1.614 RESID 5 (N): CB 37.454 37.454 37.796 -0.342 RESID 5 (N): H 8.517 8.517 8.457 0.060 RESID 6 (R): N 119.117 119.117 120.963 -1.846 RESID 6 (R): C 177.144 177.144 178.447 -1.303 RESID 6 (R): CA 57.366 57.366 59.667 -2.301 RESID 6 (R): CB 28.348 28.348 30.174 -1.826 RESID 6 (R): H 8.194 8.194 7.644 0.550 RESID 7 (E): N 117.987 117.987 119.864 -1.877 RESID 7 (E): C 179.178 179.178 178.944 0.234 RESID 7 (E): CA 58.332 58.332 59.170 -0.838 RESID 7 (E): CB 28.112 28.112 29.291 -1.179 RESID 7 (E): H 7.902 7.902 7.584 0.318 RESID 8 (L): N 120.359 120.359 121.790 -1.431 RESID 8 (L): C 178.161 178.161 178.839 -0.678 RESID 8 (L): CA 56.999 56.999 57.952 -0.953 RESID 8 (L): CB 40.222 40.222 42.373 -2.151 RESID 8 (L): H 7.690 7.690 8.496 -0.806 RESID 9 (V): N 117.926 117.926 118.503 -0.577 RESID 9 (V): C 176.839 176.839 178.567 -1.728 RESID 9 (V): CA 66.554 66.554 66.508 0.046 RESID 9 (V): CB 31.001 31.001 31.099 -0.099 RESID 9 (V): H 7.512 7.512 7.635 -0.123 RESID 10 (V): N 117.730 117.730 121.634 -3.904 RESID 10 (V): C 178.364 178.364 177.981 0.383 RESID 10 (V): CA 65.999 65.999 67.357 -1.358 RESID 10 (V): CB 30.112 30.112 31.058 -0.946 RESID 10 (V): H 8.254 8.254 8.039 0.215 RESID 11 (D): N 121.346 121.346 120.262 1.084 RESID 11 (D): C 177.212 177.212 178.171 -0.959 RESID 11 (D): CA 57.999 57.999 57.361 0.638 RESID 11 (D): CB 42.111 42.111 40.696 1.415 RESID 11 (D): H 8.029 8.029 8.628 -0.599 RESID 12 (F): N 120.632 120.632 119.530 1.102 RESID 12 (F): C 177.890 177.890 177.418 0.472 RESID 12 (F): CA 62.110 62.110 61.373 0.737 RESID 12 (F): CB 38.778 38.778 38.928 -0.150 RESID 12 (F): H 8.120 8.120 7.825 0.295 RESID 13 (L): N 117.068 117.068 120.207 -3.139 RESID 13 (L): C 179.280 179.280 179.117 0.163 RESID 13 (L): CA 57.555 57.555 58.377 -0.822 RESID 13 (L): CB 40.222 40.222 40.940 -0.718 RESID 13 (L): H 8.770 8.770 8.695 0.075 RESID 14 (S): N 114.398 114.398 114.473 -0.075 RESID 14 (S): C 176.941 176.941 176.697 0.244 RESID 14 (S): CA 61.777 61.777 61.650 0.127 RESID 14 (S): CB 60.824 60.824 63.106 -2.282 RESID 14 (S): H 8.407 8.407 8.238 0.169 RESID 15 (Y): N 125.435 125.435 121.229 4.206 RESID 15 (Y): C 177.991 177.991 177.675 0.316 RESID 15 (Y): CA 59.274 59.274 60.248 -0.974 RESID 15 (Y): CB 36.457 36.457 38.150 -1.693 RESID 15 (Y): H 8.129 8.129 7.310 0.819 RESID 16 (K): N 120.549 120.549 120.252 0.297 RESID 16 (K): C 180.127 180.127 179.878 0.249 RESID 16 (K): CA 56.221 56.221 59.504 -3.283 RESID 16 (K): CB 28.223 28.223 32.361 -4.138 RESID 16 (K): H 8.150 8.150 8.095 0.055 RESID 17 (L): N 118.843 118.843 119.765 -0.922 RESID 17 (L): C 179.653 179.653 178.524 1.129 RESID 17 (L): CA 57.777 57.777 57.236 0.541 RESID 17 (L): CB 39.667 39.667 42.028 -2.361 RESID 17 (L): H 8.581 8.581 8.606 -0.025 RESID 18 (S): N 117.814 117.814 114.238 3.576 RESID 18 (S): C 178.297 178.297 176.053 2.244 RESID 18 (S): CA 60.492 60.492 61.549 -1.057 RESID 18 (S): CB 61.600 61.600 63.167 -1.567 RESID 18 (S): H 8.272 8.272 8.231 0.041 RESID 19 (Q): N 123.182 123.182 120.075 3.107 RESID 19 (Q): C 176.941 176.941 177.326 -0.385 RESID 19 (Q): CA 57.666 57.666 58.201 -0.535 RESID 19 (Q): CB 27.334 27.334 28.732 -1.397 RESID 19 (Q): H 7.562 7.562 7.753 -0.191 RESID 20 (K): N 116.732 116.732 115.888 0.844 RESID 20 (K): C 175.178 175.178 176.483 -1.305 RESID 20 (K): CA 52.999 52.999 56.381 -3.382 RESID 20 (K): CB 31.445 31.445 34.605 -3.160 RESID 20 (K): H 7.114 7.114 7.884 -0.770 RESID 21 (G): N 105.804 105.804 108.286 -2.482 RESID 21 (G): C 173.652 173.652 173.006 0.646 RESID 21 (G): CA 44.210 44.210 45.060 -0.850 RESID 21 (G): H 7.451 7.451 7.877 -0.426 RESID 22 (Y): N 120.097 120.097 118.656 1.441 RESID 22 (Y): C 174.737 174.737 174.287 0.450 RESID 22 (Y): CA 54.666 54.666 57.329 -2.663 RESID 22 (Y): CB 39.667 39.667 43.136 -3.469 RESID 22 (Y): H 7.769 7.769 8.176 -0.407 RESID 23 (S): N 115.275 115.275 114.397 0.878 RESID 23 (S): C 174.262 174.262 173.263 0.999 RESID 23 (S): CA 55.888 55.888 56.282 -0.395 RESID 23 (S): CB 63.888 63.888 65.718 -1.830 RESID 23 (S): H 8.483 8.483 8.485 -0.002 RESID 24 (W): N 127.826 127.826 124.232 3.594 RESID 24 (W): C 176.669 176.669 176.017 0.652 RESID 24 (W): CA 59.385 59.385 60.623 -1.238 RESID 24 (W): CB 29.479 29.479 29.886 -0.407 RESID 24 (W): H 8.928 8.928 9.091 -0.163 RESID 25 (S): N 111.710 111.710 110.966 0.744 RESID 25 (S): C 174.974 174.974 174.169 0.805 RESID 25 (S): CA 59.332 59.332 60.024 -0.692 RESID 25 (S): CB 61.888 61.888 63.805 -1.917 RESID 25 (S): H 8.146 8.146 8.202 -0.056 RESID 26 (Q): N 119.553 119.553 114.036 5.517 RESID 26 (Q): C 175.991 175.991 175.188 0.803 RESID 26 (Q): CA 56.332 56.332 56.298 0.034 RESID 26 (Q): CB 27.112 27.112 30.175 -3.063 RESID 26 (Q): H 7.319 7.319 7.946 -0.627 RESID 27 (F): N 116.264 116.264 118.129 -1.865 RESID 27 (F): C 174.635 174.635 173.987 0.648 RESID 27 (F): CA 55.555 55.555 57.618 -2.063 RESID 27 (F): CB 38.556 38.556 40.304 -1.748 RESID 27 (F): H 7.109 7.109 8.163 -1.054 RESID 28 (S): N 114.011 114.011 117.000 -2.989 RESID 28 (S): C 173.313 173.313 172.758 0.555 RESID 28 (S): CA 56.555 56.555 58.321 -1.766 RESID 28 (S): CB 62.665 62.665 64.875 -2.210 RESID 28 (S): H 7.058 7.058 7.957 -0.899 RESID 29 (D): N 123.008 123.008 118.348 4.660 RESID 29 (D): C 175.991 175.991 176.033 -0.042 RESID 29 (D): CA 53.333 53.333 53.608 -0.275 RESID 29 (D): CB 39.889 39.889 40.319 -0.430 RESID 29 (D): H 8.220 8.220 8.362 -0.142 RESID 30 (V): N 119.570 119.570 121.110 -1.540 RESID 30 (V): C 175.788 175.788 176.329 -0.541 RESID 30 (V): CA 61.332 61.332 64.891 -3.559 RESID 30 (V): CB 31.889 31.889 32.298 -0.409 RESID 30 (V): H 7.823 7.823 8.302 -0.479 RESID 31 (E): N 124.976 124.976 115.902 9.074 RESID 31 (E): C 176.229 176.229 175.021 1.208 RESID 31 (E): CA 55.397 55.397 56.919 -1.522 RESID 31 (E): CB 28.704 28.704 27.349 1.355 RESID 31 (E): H 8.390 8.390 8.548 -0.158 RESID 32 (E): N 122.629 122.629 111.478 11.151 RESID 32 (E): C 175.788 175.788 174.876 0.912 RESID 32 (E): CA 55.444 55.444 57.623 -2.179 RESID 32 (E): CB 29.001 29.001 28.554 0.447 RESID 32 (E): H 8.307 8.307 8.718 -0.411 RESID 33 (N): N 119.996 119.996 116.239 3.757 RESID 33 (N): C 174.601 174.601 174.387 0.214 RESID 33 (N): CA 52.555 52.555 51.945 0.610 RESID 33 (N): CB 37.778 37.778 38.200 -0.422 RESID 33 (N): H 8.386 8.386 7.960 0.426 RESID 34 (R): N 122.424 122.424 120.256 2.168 RESID 34 (R): C 176.195 176.195 177.104 -0.909 RESID 34 (R): CA 55.332 55.332 57.231 -1.899 RESID 34 (R): CB 29.334 29.334 31.587 -2.253 RESID 34 (R): H 8.211 8.211 7.468 0.743 RESID 35 (T): N 116.319 116.319 116.571 -0.252 RESID 35 (T): C 174.093 174.093 174.213 -0.120 RESID 35 (T): CA 60.999 60.999 62.198 -1.199 RESID 35 (T): CB 68.887 68.887 69.530 -0.643 RESID 35 (T): H 8.143 8.143 8.239 -0.096 RESID 36 (E): N 123.405 123.405 120.024 3.381 RESID 36 (E): C 175.279 175.279 174.859 0.420 RESID 36 (E): CA 55.397 55.397 56.356 -0.959 RESID 36 (E): CB 28.815 28.815 29.968 -1.153 RESID 36 (E): H 8.270 8.270 8.094 0.176 RESID 37 (A): N 126.500 126.500 123.891 2.609 RESID 37 (A): C 175.279 175.279 176.294 -1.015 RESID 37 (A): CA 49.638 49.638 51.437 -1.799 RESID 37 (A): CB 17.074 17.074 18.834 -1.760 RESID 37 (A): H 8.170 8.170 7.912 0.258 RESID 39 (E): N 121.397 121.397 124.899 -3.502 RESID 39 (E): C 176.771 176.771 177.436 -0.665 RESID 39 (E): CA 55.999 55.999 57.895 -1.896 RESID 39 (E): CB 29.001 29.001 29.971 -0.970 RESID 39 (E): H 8.480 8.480 8.764 -0.284 RESID 40 (G): N 110.587 110.587 105.215 5.372 RESID 40 (G): C 174.330 174.330 174.323 0.007 RESID 40 (G): CA 44.555 44.555 45.783 -1.228 RESID 40 (G): H 8.388 8.388 8.460 -0.072 RESID 41 (T): N 113.357 113.357 109.644 3.713 RESID 41 (T): C 175.279 175.279 173.469 1.810 RESID 41 (T): CA 61.332 61.332 61.690 -0.357 RESID 41 (T): CB 68.887 68.887 69.921 -1.034 RESID 41 (T): H 8.072 8.072 7.850 0.222 RESID 42 (E): N 123.483 123.483 119.554 3.929 RESID 42 (E): C 177.076 177.076 176.933 0.143 RESID 42 (E): CA 56.505 56.505 57.532 -1.027 RESID 42 (E): CB 28.040 28.040 31.285 -3.245 RESID 42 (E): H 8.741 8.741 8.232 0.509 RESID 43 (S): N 115.380 115.380 114.777 0.603 RESID 43 (S): C 175.483 175.483 174.496 0.987 RESID 43 (S): CA 57.999 57.999 59.969 -1.970 RESID 43 (S): CB 62.221 62.221 64.276 -2.055 RESID 43 (S): H 8.297 8.297 8.513 -0.216 RESID 86 (V): N 118.964 118.964 121.547 -2.583 RESID 86 (V): C 176.466 176.466 176.489 -0.023 RESID 86 (V): CA 64.999 64.999 65.434 -0.435 RESID 86 (V): CB 30.112 30.112 32.273 -2.162 RESID 86 (V): H 7.342 7.342 8.273 -0.931 RESID 87 (K): N 118.061 118.061 117.691 0.370 RESID 87 (K): C 178.669 178.669 178.787 -0.118 RESID 87 (K): CA 58.443 58.443 59.154 -0.711 RESID 87 (K): CB 30.778 30.778 32.068 -1.290 RESID 87 (K): H 7.312 7.312 8.048 -0.736 RESID 88 (Q): N 116.417 116.417 119.713 -3.296 RESID 88 (Q): C 177.212 177.212 177.848 -0.636 RESID 88 (Q): CA 57.888 57.888 57.925 -0.037 RESID 88 (Q): CB 26.890 26.890 28.513 -1.623 RESID 88 (Q): H 7.924 7.924 7.633 0.291 RESID 89 (A): N 120.666 120.666 123.096 -2.430 RESID 89 (A): C 179.076 179.076 179.607 -0.531 RESID 89 (A): CA 53.999 53.999 54.830 -0.831 RESID 89 (A): CB 17.113 17.113 17.878 -0.765 RESID 89 (A): H 7.605 7.605 8.227 -0.622 RESID 90 (L): N 119.883 119.883 117.333 2.550 RESID 90 (L): C 179.178 179.178 178.878 0.300 RESID 90 (L): CA 57.332 57.332 57.470 -0.138 RESID 90 (L): CB 40.889 40.889 41.462 -0.573 RESID 90 (L): H 8.283 8.283 7.720 0.563 RESID 91 (R): N 118.692 118.692 119.240 -0.548 RESID 91 (R): C 178.432 178.432 178.698 -0.266 RESID 91 (R): CA 59.666 59.666 59.193 0.473 RESID 91 (R): CB 29.334 29.334 29.770 -0.436 RESID 91 (R): H 8.011 8.011 7.800 0.211 RESID 92 (E): N 116.799 116.799 119.446 -2.647 RESID 92 (E): C 179.788 179.788 179.193 0.595 RESID 92 (E): CA 58.110 58.110 59.337 -1.227 RESID 92 (E): CB 27.890 27.890 29.880 -1.990 RESID 92 (E): H 7.802 7.802 8.393 -0.591 RESID 93 (A): N 124.583 124.583 120.744 3.839 RESID 93 (A): C 180.161 180.161 180.351 -0.190 RESID 93 (A): CA 54.290 54.290 54.270 0.020 RESID 93 (A): CB 18.071 18.071 18.525 -0.454 RESID 93 (A): H 8.795 8.795 8.543 0.252 RESID 94 (G): N 107.341 107.341 107.271 0.070 RESID 94 (G): C 175.673 175.673 175.122 0.551 RESID 94 (G): CA 46.333 46.333 47.352 -1.019 RESID 94 (G): H 8.949 8.949 8.673 0.276 RESID 95 (D): N 122.494 122.494 118.097 4.397 RESID 95 (D): C 175.822 175.822 176.152 -0.330 RESID 95 (D): CA 62.448 62.448 53.602 8.846 RESID 95 (D): CB 38.604 38.604 41.104 -2.500 RESID 95 (D): H 8.129 8.129 7.783 0.346 RESID 96 (E): N 123.198 123.198 122.757 0.441 RESID 96 (E): C 177.367 177.367 177.986 -0.619 RESID 96 (E): CA 57.391 57.391 58.802 -1.411 RESID 96 (E): CB 27.929 27.929 29.511 -1.582 RESID 96 (E): H 8.691 8.691 8.080 0.611 RESID 97 (F): N 113.232 113.232 118.161 -4.929 RESID 97 (F): C 175.163 175.163 177.957 -2.794 RESID 97 (F): CA 61.888 61.888 61.247 0.641 RESID 97 (F): H 7.939 7.939 7.875 0.064 N HA C CA CB H RESID 2 (S): 9.826 ----- 0.455 0.098 -1.067 0.311 RESID 3 (Q): 1.783 ----- -0.305 -2.636 -0.721 -0.330 RESID 4 (S): 2.086 ----- -0.374 -1.223 -1.408 0.049 RESID 5 (N): 0.837 ----- 0.007 -1.614 -0.342 0.060 RESID 6 (R): -1.846 ----- -1.303 -2.301 -1.826 0.550 RESID 7 (E): -1.877 ----- 0.234 -0.838 -1.179 0.318 RESID 8 (L): -1.431 ----- -0.678 -0.953 -2.151 -0.806 RESID 9 (V): -0.577 ----- -1.728 0.046 -0.099 -0.123 RESID 10 (V): -3.904 ----- 0.383 -1.358 -0.946 0.215 RESID 11 (D): 1.084 ----- -0.959 0.638 1.415 -0.599 RESID 12 (F): 1.102 ----- 0.472 0.737 -0.150 0.295 RESID 13 (L): -3.139 ----- 0.163 -0.822 -0.718 0.075 RESID 14 (S): -0.075 ----- 0.244 0.127 -2.282 0.169 RESID 15 (Y): 4.206 ----- 0.316 -0.974 -1.693 0.819 RESID 16 (K): 0.297 ----- 0.249 -3.283 -4.138 0.055 RESID 17 (L): -0.922 ----- 1.129 0.541 -2.361 -0.025 RESID 18 (S): 3.576 ----- 2.244 -1.057 -1.567 0.041 RESID 19 (Q): 3.107 ----- -0.385 -0.535 -1.397 -0.191 RESID 20 (K): 0.844 ----- -1.305 -3.382 -3.160 -0.770 RESID 21 (G): -2.482 ----- 0.646 -0.850 ----- -0.426 RESID 22 (Y): 1.441 ----- 0.450 -2.663 -3.469 -0.407 RESID 23 (S): 0.878 ----- 0.999 -0.395 -1.830 -0.002 RESID 24 (W): 3.594 ----- 0.652 -1.238 -0.407 -0.163 RESID 25 (S): 0.744 ----- 0.805 -0.692 -1.917 -0.056 RESID 26 (Q): 5.517 ----- 0.803 0.034 -3.063 -0.627 RESID 27 (F): -1.865 ----- 0.648 -2.063 -1.748 -1.054 RESID 28 (S): -2.989 ----- 0.555 -1.766 -2.210 -0.899 RESID 29 (D): 4.660 ----- -0.042 -0.275 -0.430 -0.142 RESID 30 (V): -1.540 ----- -0.541 -3.559 -0.409 -0.479 RESID 31 (E): 9.074 ----- 1.208 -1.522 1.355 -0.158 RESID 32 (E): 11.151 ----- 0.912 -2.179 0.447 -0.411 RESID 33 (N): 3.757 ----- 0.214 0.610 -0.422 0.426 RESID 34 (R): 2.168 ----- -0.909 -1.899 -2.253 0.743 RESID 35 (T): -0.252 ----- -0.120 -1.199 -0.643 -0.096 RESID 36 (E): 3.381 ----- 0.420 -0.959 -1.153 0.176 RESID 37 (A): 2.609 ----- -1.015 -1.799 -1.760 0.258 RESID 39 (E): -3.502 ----- -0.665 -1.896 -0.970 -0.284 RESID 40 (G): 5.372 ----- 0.007 -1.228 ----- -0.072 RESID 41 (T): 3.713 ----- 1.810 -0.357 -1.034 0.222 RESID 42 (E): 3.929 ----- 0.143 -1.027 -3.245 0.509 RESID 43 (S): 0.603 ----- 0.987 -1.970 -2.055 -0.216 RESID 86 (V): -2.583 ----- -0.023 -0.435 -2.162 -0.931 RESID 87 (K): 0.370 ----- -0.118 -0.711 -1.290 -0.736 RESID 88 (Q): -3.296 ----- -0.636 -0.037 -1.623 0.291 RESID 89 (A): -2.430 ----- -0.531 -0.831 -0.765 -0.622 RESID 90 (L): 2.550 ----- 0.300 -0.138 -0.573 0.563 RESID 91 (R): -0.548 ----- -0.266 0.473 -0.436 0.211 RESID 92 (E): -2.647 ----- 0.595 -1.227 -1.990 -0.591 RESID 93 (A): 3.839 ----- -0.190 0.020 -0.454 0.252 RESID 94 (G): 0.070 ----- 0.551 -1.019 ----- 0.276 RESID 95 (D): 4.397 ----- -0.330 8.846 -2.500 0.346 RESID 96 (E): 0.441 ----- -0.619 -1.411 -1.582 0.611 RESID 97 (F): -4.929 ----- -2.794 0.641 ----- 0.064 DATA CS_STAT_INFO N RMS: 3.600 ppm Count: 54 Average Difference: -1.190 +/- 3.430 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.914 ppm Count: 54 Average Difference: -0.098 +/- 0.917 ppm DATA CS_STAT_INFO CA RMS: 1.870 ppm Count: 54 Average Difference: 0.823 +/- 1.695 ppm DATA CS_STAT_INFO CB RMS: 1.738 ppm Count: 50 Average Difference: 1.341 +/- 1.116 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 54 Average Difference: 0.068 +/- 0.448 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.233 120.233 119.162 1.071 RESID 1 (M): C 176.466 176.466 176.359 0.107 RESID 1 (M): CA 54.999 54.999 56.169 -1.171 RESID 1 (M): CB 31.334 31.334 33.050 -1.716 RESID 1 (M): H 8.288 8.288 7.824 0.464 RESID 2 (S): N 117.150 117.150 112.751 4.399 RESID 2 (S): C 175.585 175.585 174.694 0.891 RESID 2 (S): CA 58.221 58.221 58.249 -0.028 RESID 2 (S): CB 62.221 62.221 62.505 -0.284 RESID 2 (S): H 8.191 8.191 8.616 -0.425 RESID 3 (Q): N 122.952 122.952 121.844 1.108 RESID 3 (Q): C 176.703 176.703 177.730 -1.027 RESID 3 (Q): CA 55.888 55.888 58.793 -2.905 RESID 3 (Q): CB 27.445 27.445 28.738 -1.293 RESID 3 (Q): H 8.334 8.334 8.636 -0.302 RESID 4 (S): N 117.024 117.024 113.910 3.114 RESID 4 (S): C 176.059 176.059 176.350 -0.291 RESID 4 (S): CA 59.443 59.443 60.522 -1.079 RESID 4 (S): CB 61.888 61.888 62.724 -0.836 RESID 4 (S): H 8.300 8.300 8.417 -0.117 RESID 5 (N): N 122.025 122.025 118.905 3.120 RESID 5 (N): C 177.049 177.049 177.621 -0.572 RESID 5 (N): CA 55.110 55.110 55.845 -0.735 RESID 5 (N): CB 37.454 37.454 38.270 -0.817 RESID 5 (N): H 8.517 8.517 8.598 -0.081 RESID 6 (R): N 119.117 119.117 119.583 -0.466 RESID 6 (R): C 177.144 177.144 178.477 -1.333 RESID 6 (R): CA 57.366 57.366 59.881 -2.515 RESID 6 (R): CB 28.348 28.348 30.262 -1.914 RESID 6 (R): H 8.194 8.194 7.597 0.597 RESID 7 (E): N 117.987 117.987 119.622 -1.635 RESID 7 (E): C 179.178 179.178 178.439 0.739 RESID 7 (E): CA 58.332 58.332 59.243 -0.911 RESID 7 (E): CB 28.112 28.112 29.488 -1.376 RESID 7 (E): H 7.902 7.902 7.708 0.194 RESID 8 (L): N 120.359 120.359 121.131 -0.772 RESID 8 (L): C 178.161 178.161 177.973 0.188 RESID 8 (L): CA 56.999 56.999 58.099 -1.099 RESID 8 (L): CB 40.222 40.222 41.913 -1.691 RESID 8 (L): H 7.690 7.690 7.623 0.067 RESID 9 (V): N 117.926 117.926 118.435 -0.509 RESID 9 (V): C 176.839 176.839 178.213 -1.374 RESID 9 (V): CA 66.554 66.554 66.467 0.087 RESID 9 (V): CB 31.001 31.001 30.718 0.283 RESID 9 (V): H 7.512 7.512 7.815 -0.303 RESID 10 (V): N 117.730 117.730 120.311 -2.581 RESID 10 (V): C 178.364 178.364 178.378 -0.014 RESID 10 (V): CA 65.999 65.999 66.225 -0.226 RESID 10 (V): CB 30.112 30.112 30.249 -0.137 RESID 10 (V): H 8.254 8.254 7.464 0.790 RESID 11 (D): N 121.346 121.346 121.326 0.020 RESID 11 (D): C 177.212 177.212 178.735 -1.523 RESID 11 (D): CA 57.999 57.999 57.615 0.384 RESID 11 (D): CB 42.111 42.111 40.392 1.719 RESID 11 (D): H 8.029 8.029 7.923 0.106 RESID 12 (F): N 120.632 120.632 118.090 2.542 RESID 12 (F): C 177.890 177.890 178.190 -0.300 RESID 12 (F): CA 62.110 62.110 58.726 3.384 RESID 12 (F): CB 38.778 38.778 38.154 0.624 RESID 12 (F): H 8.120 8.120 6.998 1.122 RESID 13 (L): N 117.068 117.068 121.961 -4.893 RESID 13 (L): C 179.280 179.280 178.645 0.635 RESID 13 (L): CA 57.555 57.555 58.113 -0.558 RESID 13 (L): CB 40.222 40.222 41.112 -0.890 RESID 13 (L): H 8.770 8.770 8.744 0.026 RESID 14 (S): N 114.398 114.398 114.279 0.119 RESID 14 (S): C 176.941 176.941 176.605 0.336 RESID 14 (S): CA 61.777 61.777 61.616 0.161 RESID 14 (S): CB 60.824 60.824 62.153 -1.329 RESID 14 (S): H 8.407 8.407 8.030 0.377 RESID 15 (Y): N 125.435 125.435 123.520 1.915 RESID 15 (Y): C 177.991 177.991 177.963 0.028 RESID 15 (Y): CA 59.274 59.274 61.282 -2.008 RESID 15 (Y): CB 36.457 36.457 38.483 -2.026 RESID 15 (Y): H 8.129 8.129 7.586 0.543 RESID 16 (K): N 120.549 120.549 119.212 1.337 RESID 16 (K): C 180.127 180.127 179.283 0.844 RESID 16 (K): CA 56.221 56.221 58.591 -2.370 RESID 16 (K): CB 28.223 28.223 32.359 -4.136 RESID 16 (K): H 8.150 8.150 7.841 0.309 RESID 17 (L): N 118.843 118.843 121.044 -2.201 RESID 17 (L): C 179.653 179.653 178.989 0.664 RESID 17 (L): CA 57.777 57.777 57.656 0.121 RESID 17 (L): CB 39.667 39.667 42.191 -2.524 RESID 17 (L): H 8.581 8.581 8.706 -0.125 RESID 18 (S): N 117.814 117.814 114.434 3.380 RESID 18 (S): C 178.297 178.297 176.650 1.647 RESID 18 (S): CA 60.492 60.492 61.267 -0.775 RESID 18 (S): CB 61.600 61.600 62.706 -1.106 RESID 18 (S): H 8.272 8.272 8.399 -0.127 RESID 19 (Q): N 123.182 123.182 119.806 3.376 RESID 19 (Q): C 176.941 176.941 176.808 0.133 RESID 19 (Q): CA 57.666 57.666 58.013 -0.347 RESID 19 (Q): CB 27.334 27.334 28.776 -1.442 RESID 19 (Q): H 7.562 7.562 7.643 -0.081 RESID 20 (K): N 116.732 116.732 117.116 -0.384 RESID 20 (K): C 175.178 175.178 175.413 -0.235 RESID 20 (K): CA 52.999 52.999 55.597 -2.598 RESID 20 (K): CB 31.445 31.445 34.120 -2.675 RESID 20 (K): H 7.114 7.114 7.811 -0.697 RESID 21 (G): N 105.804 105.804 108.412 -2.608 RESID 21 (G): C 173.652 173.652 173.498 0.154 RESID 21 (G): CA 44.210 44.210 44.651 -0.441 RESID 21 (G): H 7.451 7.451 7.704 -0.253 RESID 22 (Y): N 120.097 120.097 123.747 -3.650 RESID 22 (Y): C 174.737 174.737 174.552 0.185 RESID 22 (Y): CA 54.666 54.666 57.836 -3.170 RESID 22 (Y): CB 39.667 39.667 39.077 0.590 RESID 22 (Y): H 7.769 7.769 8.491 -0.722 RESID 23 (S): N 115.275 115.275 124.757 -9.482 RESID 23 (S): C 174.262 174.262 172.896 1.366 RESID 23 (S): CA 55.888 55.888 57.041 -1.153 RESID 23 (S): CB 63.888 63.888 62.762 1.126 RESID 23 (S): H 8.483 8.483 8.533 -0.050 RESID 24 (W): N 127.826 127.826 126.379 1.447 RESID 24 (W): C 176.669 176.669 175.067 1.602 RESID 24 (W): CA 59.385 59.385 58.460 0.925 RESID 24 (W): CB 29.479 29.479 29.640 -0.161 RESID 24 (W): H 8.928 8.928 7.373 1.555 RESID 25 (S): N 111.710 111.710 114.689 -2.979 RESID 25 (S): C 174.974 174.974 174.114 0.860 RESID 25 (S): CA 59.332 59.332 58.503 0.829 RESID 25 (S): CB 61.888 61.888 63.433 -1.545 RESID 25 (S): H 8.146 8.146 7.286 0.860 RESID 26 (Q): N 119.553 119.553 116.163 3.390 RESID 26 (Q): C 175.991 175.991 174.315 1.676 RESID 26 (Q): CA 56.332 56.332 57.399 -1.067 RESID 26 (Q): CB 27.112 27.112 27.619 -0.506 RESID 26 (Q): H 7.319 7.319 8.149 -0.830 RESID 27 (F): N 116.264 116.264 109.599 6.665 RESID 27 (F): C 174.635 174.635 174.601 0.034 RESID 27 (F): CA 55.555 55.555 55.513 0.042 RESID 27 (F): CB 38.556 38.556 37.114 1.442 RESID 27 (F): H 7.109 7.109 7.567 -0.458 RESID 28 (S): N 114.011 114.011 118.475 -4.464 RESID 28 (S): C 173.313 173.313 175.469 -2.156 RESID 28 (S): CA 56.555 56.555 59.674 -3.119 RESID 28 (S): CB 62.665 62.665 64.183 -1.518 RESID 28 (S): H 7.058 7.058 8.293 -1.235 RESID 29 (D): N 123.008 123.008 120.660 2.348 RESID 29 (D): C 175.991 175.991 176.540 -0.549 RESID 29 (D): CA 53.333 53.333 56.298 -2.965 RESID 29 (D): CB 39.889 39.889 41.300 -1.411 RESID 29 (D): H 8.220 8.220 8.954 -0.734 RESID 30 (V): N 119.570 119.570 114.239 5.331 RESID 30 (V): C 175.788 175.788 174.764 1.024 RESID 30 (V): CA 61.332 61.332 60.227 1.105 RESID 30 (V): CB 31.889 31.889 30.724 1.165 RESID 30 (V): H 7.823 7.823 7.972 -0.149 RESID 31 (E): N 124.976 124.976 118.969 6.007 RESID 31 (E): C 176.229 176.229 176.697 -0.468 RESID 31 (E): CA 55.397 55.397 56.950 -1.552 RESID 31 (E): CB 28.704 28.704 30.718 -2.014 RESID 31 (E): H 8.390 8.390 7.828 0.562 RESID 32 (E): N 122.629 122.629 117.782 4.847 RESID 32 (E): C 175.788 175.788 174.873 0.915 RESID 32 (E): CA 55.444 55.444 56.531 -1.087 RESID 32 (E): CB 29.001 29.001 29.602 -0.601 RESID 32 (E): H 8.307 8.307 8.512 -0.205 RESID 33 (N): N 119.996 119.996 120.609 -0.613 RESID 33 (N): C 174.601 174.601 176.065 -1.464 RESID 33 (N): CA 52.555 52.555 53.955 -1.400 RESID 33 (N): CB 37.778 37.778 39.458 -1.680 RESID 33 (N): H 8.386 8.386 8.676 -0.290 RESID 34 (R): N 122.424 122.424 117.422 5.002 RESID 34 (R): C 176.195 176.195 175.151 1.044 RESID 34 (R): CA 55.332 55.332 56.741 -1.409 RESID 34 (R): CB 29.334 29.334 30.039 -0.705 RESID 34 (R): H 8.211 8.211 7.796 0.415 RESID 35 (T): N 116.319 116.319 114.733 1.586 RESID 35 (T): C 174.093 174.093 174.962 -0.869 RESID 35 (T): CA 60.999 60.999 62.846 -1.847 RESID 35 (T): CB 68.887 68.887 68.478 0.409 RESID 35 (T): H 8.143 8.143 8.302 -0.159 RESID 36 (E): N 123.405 123.405 118.613 4.792 RESID 36 (E): C 175.279 175.279 176.045 -0.766 RESID 36 (E): CA 55.397 55.397 58.417 -3.020 RESID 36 (E): CB 28.815 28.815 30.225 -1.410 RESID 36 (E): H 8.270 8.270 8.390 -0.120 RESID 37 (A): N 126.500 126.500 120.659 5.841 RESID 37 (A): C 175.279 175.279 174.729 0.550 RESID 37 (A): CA 49.638 49.638 49.687 -0.049 RESID 37 (A): CB 17.074 17.074 19.241 -2.167 RESID 37 (A): H 8.170 8.170 7.645 0.525 RESID 39 (E): N 121.397 121.397 119.842 1.555 RESID 39 (E): C 176.771 176.771 177.647 -0.876 RESID 39 (E): CA 55.999 55.999 57.194 -1.195 RESID 39 (E): CB 29.001 29.001 29.946 -0.945 RESID 39 (E): H 8.480 8.480 8.453 0.027 RESID 40 (G): N 110.587 110.587 105.603 4.984 RESID 40 (G): C 174.330 174.330 175.326 -0.996 RESID 40 (G): CA 44.555 44.555 45.197 -0.642 RESID 40 (G): H 8.388 8.388 8.251 0.137 RESID 41 (T): N 113.357 113.357 113.118 0.239 RESID 41 (T): C 175.279 175.279 175.133 0.146 RESID 41 (T): CA 61.332 61.332 64.197 -2.865 RESID 41 (T): CB 68.887 68.887 69.201 -0.314 RESID 41 (T): H 8.072 8.072 8.072 -0.000 RESID 42 (E): N 123.483 123.483 118.675 4.808 RESID 42 (E): C 177.076 177.076 176.748 0.328 RESID 42 (E): CA 56.505 56.505 57.473 -0.968 RESID 42 (E): CB 28.040 28.040 28.997 -0.956 RESID 42 (E): H 8.741 8.741 7.985 0.756 RESID 43 (S): N 115.380 115.380 115.390 -0.010 RESID 43 (S): C 175.483 175.483 174.879 0.604 RESID 43 (S): CA 57.999 57.999 59.969 -1.970 RESID 43 (S): CB 62.221 62.221 63.281 -1.060 RESID 43 (S): H 8.297 8.297 8.424 -0.127 RESID 86 (V): N 118.964 118.964 121.431 -2.467 RESID 86 (V): C 176.466 176.466 176.875 -0.409 RESID 86 (V): CA 64.999 64.999 65.822 -0.823 RESID 86 (V): CB 30.112 30.112 32.386 -2.274 RESID 86 (V): H 7.342 7.342 8.285 -0.943 RESID 87 (K): N 118.061 118.061 118.087 -0.026 RESID 87 (K): C 178.669 178.669 178.905 -0.236 RESID 87 (K): CA 58.443 58.443 59.382 -0.939 RESID 87 (K): CB 30.778 30.778 31.898 -1.120 RESID 87 (K): H 7.312 7.312 7.944 -0.632 RESID 88 (Q): N 116.417 116.417 119.613 -3.196 RESID 88 (Q): C 177.212 177.212 178.511 -1.299 RESID 88 (Q): CA 57.888 57.888 58.777 -0.889 RESID 88 (Q): CB 26.890 26.890 28.730 -1.840 RESID 88 (Q): H 7.924 7.924 7.629 0.295 RESID 89 (A): N 120.666 120.666 122.876 -2.210 RESID 89 (A): C 179.076 179.076 179.561 -0.485 RESID 89 (A): CA 53.999 53.999 54.831 -0.832 RESID 89 (A): CB 17.113 17.113 18.506 -1.393 RESID 89 (A): H 7.605 7.605 8.651 -1.046 RESID 90 (L): N 119.883 119.883 119.254 0.629 RESID 90 (L): C 179.178 179.178 178.258 0.920 RESID 90 (L): CA 57.332 57.332 57.438 -0.105 RESID 90 (L): CB 40.889 40.889 41.517 -0.628 RESID 90 (L): H 8.283 8.283 7.630 0.653 RESID 91 (R): N 118.692 118.692 118.296 0.396 RESID 91 (R): C 178.432 178.432 178.332 0.100 RESID 91 (R): CA 59.666 59.666 58.272 1.394 RESID 91 (R): CB 29.334 29.334 29.189 0.145 RESID 91 (R): H 8.011 8.011 7.183 0.828 RESID 92 (E): N 116.799 116.799 119.305 -2.506 RESID 92 (E): C 179.788 179.788 179.090 0.698 RESID 92 (E): CA 58.110 58.110 59.357 -1.247 RESID 92 (E): CB 27.890 27.890 29.550 -1.660 RESID 92 (E): H 7.802 7.802 7.621 0.181 RESID 93 (A): N 124.583 124.583 119.870 4.713 RESID 93 (A): C 180.161 180.161 179.801 0.360 RESID 93 (A): CA 54.290 54.290 53.285 1.004 RESID 93 (A): CB 18.071 18.071 18.810 -0.739 RESID 93 (A): H 8.795 8.795 8.090 0.705 RESID 94 (G): N 107.341 107.341 107.378 -0.037 RESID 94 (G): C 175.673 175.673 175.067 0.606 RESID 94 (G): CA 46.333 46.333 46.961 -0.628 RESID 94 (G): H 8.949 8.949 7.975 0.974 RESID 95 (D): N 122.494 122.494 119.158 3.336 RESID 95 (D): C 175.822 175.822 176.615 -0.793 RESID 95 (D): CA 62.448 62.448 53.636 8.812 RESID 95 (D): CB 38.604 38.604 41.196 -2.592 RESID 95 (D): H 8.129 8.129 7.720 0.409 RESID 96 (E): N 123.198 123.198 120.217 2.981 RESID 96 (E): C 177.367 177.367 178.317 -0.950 RESID 96 (E): CA 57.391 57.391 58.238 -0.847 RESID 96 (E): CB 27.929 27.929 29.641 -1.712 RESID 96 (E): H 8.691 8.691 8.045 0.646 RESID 97 (F): N 113.232 113.232 118.004 -4.772 RESID 97 (F): C 175.163 175.163 176.480 -1.317 RESID 97 (F): CA 61.888 61.888 60.149 1.739 RESID 97 (F): H 7.939 7.939 7.906 0.033 N HA C CA CB H RESID 2 (S): 4.399 ----- 0.891 -0.028 -0.284 -0.425 RESID 3 (Q): 1.108 ----- -1.027 -2.905 -1.293 -0.302 RESID 4 (S): 3.114 ----- -0.291 -1.079 -0.836 -0.117 RESID 5 (N): 3.120 ----- -0.572 -0.735 -0.817 -0.081 RESID 6 (R): -0.466 ----- -1.333 -2.515 -1.914 0.597 RESID 7 (E): -1.635 ----- 0.739 -0.911 -1.376 0.194 RESID 8 (L): -0.772 ----- 0.188 -1.099 -1.691 0.067 RESID 9 (V): -0.509 ----- -1.374 0.087 0.283 -0.303 RESID 10 (V): -2.581 ----- -0.014 -0.226 -0.137 0.790 RESID 11 (D): 0.020 ----- -1.523 0.384 1.719 0.106 RESID 12 (F): 2.542 ----- -0.300 3.384 0.624 1.122 RESID 13 (L): -4.893 ----- 0.635 -0.558 -0.890 0.026 RESID 14 (S): 0.119 ----- 0.336 0.161 -1.329 0.377 RESID 15 (Y): 1.915 ----- 0.028 -2.008 -2.026 0.543 RESID 16 (K): 1.337 ----- 0.844 -2.370 -4.136 0.309 RESID 17 (L): -2.201 ----- 0.664 0.121 -2.524 -0.125 RESID 18 (S): 3.380 ----- 1.647 -0.775 -1.106 -0.127 RESID 19 (Q): 3.376 ----- 0.133 -0.347 -1.442 -0.081 RESID 20 (K): -0.384 ----- -0.235 -2.598 -2.675 -0.697 RESID 21 (G): -2.608 ----- 0.154 -0.441 ----- -0.253 RESID 22 (Y): -3.650 ----- 0.185 -3.170 0.590 -0.722 RESID 23 (S): -9.482 ----- 1.366 -1.153 1.126 -0.050 RESID 24 (W): 1.447 ----- 1.602 0.925 -0.161 1.555 RESID 25 (S): -2.979 ----- 0.860 0.829 -1.545 0.860 RESID 26 (Q): 3.390 ----- 1.676 -1.067 -0.506 -0.830 RESID 27 (F): 6.665 ----- 0.034 0.042 1.442 -0.458 RESID 28 (S): -4.464 ----- -2.156 -3.119 -1.518 -1.235 RESID 29 (D): 2.348 ----- -0.549 -2.965 -1.411 -0.734 RESID 30 (V): 5.331 ----- 1.024 1.105 1.165 -0.149 RESID 31 (E): 6.007 ----- -0.468 -1.552 -2.014 0.562 RESID 32 (E): 4.847 ----- 0.915 -1.087 -0.601 -0.205 RESID 33 (N): -0.613 ----- -1.464 -1.400 -1.680 -0.290 RESID 34 (R): 5.002 ----- 1.044 -1.409 -0.705 0.415 RESID 35 (T): 1.586 ----- -0.869 -1.847 0.409 -0.159 RESID 36 (E): 4.792 ----- -0.766 -3.020 -1.410 -0.120 RESID 37 (A): 5.841 ----- 0.550 -0.049 -2.167 0.525 RESID 39 (E): 1.555 ----- -0.876 -1.195 -0.945 0.027 RESID 40 (G): 4.984 ----- -0.996 -0.642 ----- 0.137 RESID 41 (T): 0.239 ----- 0.146 -2.865 -0.314 -0.000 RESID 42 (E): 4.808 ----- 0.328 -0.968 -0.956 0.756 RESID 43 (S): -0.010 ----- 0.604 -1.970 -1.060 -0.127 RESID 86 (V): -2.467 ----- -0.409 -0.823 -2.274 -0.943 RESID 87 (K): -0.026 ----- -0.236 -0.939 -1.120 -0.632 RESID 88 (Q): -3.196 ----- -1.299 -0.889 -1.840 0.295 RESID 89 (A): -2.210 ----- -0.485 -0.832 -1.393 -1.046 RESID 90 (L): 0.629 ----- 0.920 -0.105 -0.628 0.653 RESID 91 (R): 0.396 ----- 0.100 1.394 0.145 0.828 RESID 92 (E): -2.506 ----- 0.698 -1.247 -1.660 0.181 RESID 93 (A): 4.713 ----- 0.360 1.004 -0.739 0.705 RESID 94 (G): -0.037 ----- 0.606 -0.628 ----- 0.974 RESID 95 (D): 3.336 ----- -0.793 8.812 -2.592 0.409 RESID 96 (E): 2.981 ----- -0.950 -0.847 -1.712 0.646 RESID 97 (F): -4.772 ----- -1.317 1.739 ----- 0.033 DATA CS_STAT_INFO N RMS: 3.427 ppm Count: 54 Average Difference: -0.814 +/- 3.360 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.891 ppm Count: 54 Average Difference: 0.017 +/- 0.899 ppm DATA CS_STAT_INFO CA RMS: 1.959 ppm Count: 54 Average Difference: 0.659 +/- 1.863 ppm DATA CS_STAT_INFO CB RMS: 1.505 ppm Count: 50 Average Difference: 0.993 +/- 1.143 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 54 Average Difference: -0.073 +/- 0.576 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.233 120.233 111.693 8.540 RESID 1 (M): C 176.466 176.466 174.203 2.263 RESID 1 (M): CA 54.999 54.999 56.111 -1.111 RESID 1 (M): CB 31.334 31.334 33.608 -2.274 RESID 1 (M): H 8.288 8.288 7.724 0.564 RESID 2 (S): N 117.150 117.150 114.299 2.851 RESID 2 (S): C 175.585 175.585 175.428 0.157 RESID 2 (S): CA 58.221 58.221 57.678 0.543 RESID 2 (S): CB 62.221 62.221 64.566 -2.345 RESID 2 (S): H 8.191 8.191 7.828 0.363 RESID 3 (Q): N 122.952 122.952 122.829 0.123 RESID 3 (Q): C 176.703 176.703 177.297 -0.594 RESID 3 (Q): CA 55.888 55.888 59.530 -3.642 RESID 3 (Q): CB 27.445 27.445 28.562 -1.117 RESID 3 (Q): H 8.334 8.334 8.473 -0.139 RESID 4 (S): N 117.024 117.024 112.970 4.054 RESID 4 (S): C 176.059 176.059 176.764 -0.705 RESID 4 (S): CA 59.443 59.443 60.157 -0.715 RESID 4 (S): CB 61.888 61.888 62.556 -0.667 RESID 4 (S): H 8.300 8.300 8.666 -0.366 RESID 5 (N): N 122.025 122.025 121.278 0.747 RESID 5 (N): C 177.049 177.049 177.430 -0.381 RESID 5 (N): CA 55.110 55.110 56.554 -1.444 RESID 5 (N): CB 37.454 37.454 38.514 -1.060 RESID 5 (N): H 8.517 8.517 8.503 0.014 RESID 6 (R): N 119.117 119.117 120.556 -1.439 RESID 6 (R): C 177.144 177.144 178.737 -1.593 RESID 6 (R): CA 57.366 57.366 59.789 -2.423 RESID 6 (R): CB 28.348 28.348 30.325 -1.977 RESID 6 (R): H 8.194 8.194 7.887 0.307 RESID 7 (E): N 117.987 117.987 120.039 -2.052 RESID 7 (E): C 179.178 179.178 179.191 -0.013 RESID 7 (E): CA 58.332 58.332 59.511 -1.179 RESID 7 (E): CB 28.112 28.112 29.596 -1.484 RESID 7 (E): H 7.902 7.902 7.800 0.102 RESID 8 (L): N 120.359 120.359 121.428 -1.069 RESID 8 (L): C 178.161 178.161 178.731 -0.570 RESID 8 (L): CA 56.999 56.999 58.555 -1.556 RESID 8 (L): CB 40.222 40.222 42.322 -2.099 RESID 8 (L): H 7.690 7.690 8.229 -0.539 RESID 9 (V): N 117.926 117.926 119.449 -1.523 RESID 9 (V): C 176.839 176.839 178.044 -1.205 RESID 9 (V): CA 66.554 66.554 67.903 -1.349 RESID 9 (V): CB 31.001 31.001 31.979 -0.978 RESID 9 (V): H 7.512 7.512 7.844 -0.332 RESID 10 (V): N 117.730 117.730 120.202 -2.472 RESID 10 (V): C 178.364 178.364 177.598 0.766 RESID 10 (V): CA 65.999 65.999 67.847 -1.848 RESID 10 (V): CB 30.112 30.112 31.574 -1.462 RESID 10 (V): H 8.254 8.254 8.195 0.059 RESID 11 (D): N 121.346 121.346 120.583 0.763 RESID 11 (D): C 177.212 177.212 178.359 -1.147 RESID 11 (D): CA 57.999 57.999 57.531 0.468 RESID 11 (D): CB 42.111 42.111 41.138 0.973 RESID 11 (D): H 8.029 8.029 8.505 -0.476 RESID 12 (F): N 120.632 120.632 119.424 1.208 RESID 12 (F): C 177.890 177.890 177.175 0.715 RESID 12 (F): CA 62.110 62.110 60.924 1.186 RESID 12 (F): CB 38.778 38.778 39.209 -0.431 RESID 12 (F): H 8.120 8.120 7.837 0.283 RESID 13 (L): N 117.068 117.068 121.294 -4.226 RESID 13 (L): C 179.280 179.280 179.110 0.170 RESID 13 (L): CA 57.555 57.555 58.452 -0.896 RESID 13 (L): CB 40.222 40.222 40.788 -0.566 RESID 13 (L): H 8.770 8.770 8.723 0.047 RESID 14 (S): N 114.398 114.398 114.161 0.237 RESID 14 (S): C 176.941 176.941 176.761 0.180 RESID 14 (S): CA 61.777 61.777 61.749 0.028 RESID 14 (S): CB 60.824 60.824 63.079 -2.255 RESID 14 (S): H 8.407 8.407 8.734 -0.327 RESID 15 (Y): N 125.435 125.435 122.577 2.858 RESID 15 (Y): C 177.991 177.991 178.069 -0.078 RESID 15 (Y): CA 59.274 59.274 61.196 -1.922 RESID 15 (Y): CB 36.457 36.457 38.147 -1.690 RESID 15 (Y): H 8.129 8.129 7.347 0.782 RESID 16 (K): N 120.549 120.549 118.977 1.572 RESID 16 (K): C 180.127 180.127 178.309 1.818 RESID 16 (K): CA 56.221 56.221 58.464 -2.243 RESID 16 (K): CB 28.223 28.223 31.877 -3.654 RESID 16 (K): H 8.150 8.150 7.743 0.407 RESID 17 (L): N 118.843 118.843 117.356 1.487 RESID 17 (L): C 179.653 179.653 178.884 0.769 RESID 17 (L): CA 57.777 57.777 56.624 1.153 RESID 17 (L): CB 39.667 39.667 42.056 -2.389 RESID 17 (L): H 8.581 8.581 7.907 0.674 RESID 18 (S): N 117.814 117.814 116.854 0.960 RESID 18 (S): C 178.297 178.297 176.620 1.677 RESID 18 (S): CA 60.492 60.492 61.731 -1.239 RESID 18 (S): CB 61.600 61.600 62.376 -0.776 RESID 18 (S): H 8.272 8.272 8.036 0.236 RESID 19 (Q): N 123.182 123.182 120.668 2.514 RESID 19 (Q): C 176.941 176.941 177.715 -0.774 RESID 19 (Q): CA 57.666 57.666 58.216 -0.550 RESID 19 (Q): CB 27.334 27.334 28.769 -1.435 RESID 19 (Q): H 7.562 7.562 7.629 -0.067 RESID 20 (K): N 116.732 116.732 116.202 0.530 RESID 20 (K): C 175.178 175.178 176.993 -1.815 RESID 20 (K): CA 52.999 52.999 57.209 -4.210 RESID 20 (K): CB 31.445 31.445 33.480 -2.035 RESID 20 (K): H 7.114 7.114 7.800 -0.686 RESID 21 (G): N 105.804 105.804 104.583 1.221 RESID 21 (G): C 173.652 173.652 173.269 0.383 RESID 21 (G): CA 44.210 44.210 45.205 -0.995 RESID 21 (G): H 7.451 7.451 7.540 -0.089 RESID 22 (Y): N 120.097 120.097 116.575 3.522 RESID 22 (Y): C 174.737 174.737 173.194 1.543 RESID 22 (Y): CA 54.666 54.666 55.767 -1.101 RESID 22 (Y): CB 39.667 39.667 39.221 0.446 RESID 22 (Y): H 7.769 7.769 7.080 0.689 RESID 23 (S): N 115.275 115.275 115.643 -0.368 RESID 23 (S): C 174.262 174.262 176.258 -1.996 RESID 23 (S): CA 55.888 55.888 55.509 0.379 RESID 23 (S): CB 63.888 63.888 64.783 -0.895 RESID 23 (S): H 8.483 8.483 8.407 0.076 RESID 24 (W): N 127.826 127.826 123.129 4.697 RESID 24 (W): C 176.669 176.669 176.395 0.274 RESID 24 (W): CA 59.385 59.385 59.088 0.297 RESID 24 (W): CB 29.479 29.479 28.777 0.702 RESID 24 (W): H 8.928 8.928 8.563 0.365 RESID 25 (S): N 111.710 111.710 115.146 -3.436 RESID 25 (S): C 174.974 174.974 174.350 0.624 RESID 25 (S): CA 59.332 59.332 58.636 0.696 RESID 25 (S): CB 61.888 61.888 62.729 -0.841 RESID 25 (S): H 8.146 8.146 6.816 1.330 RESID 26 (Q): N 119.553 119.553 117.621 1.932 RESID 26 (Q): C 175.991 175.991 174.513 1.478 RESID 26 (Q): CA 56.332 56.332 56.992 -0.660 RESID 26 (Q): CB 27.112 27.112 26.733 0.379 RESID 26 (Q): H 7.319 7.319 7.916 -0.597 RESID 27 (F): N 116.264 116.264 118.692 -2.428 RESID 27 (F): C 174.635 174.635 174.437 0.198 RESID 27 (F): CA 55.555 55.555 58.649 -3.094 RESID 27 (F): CB 38.556 38.556 39.739 -1.183 RESID 27 (F): H 7.109 7.109 7.902 -0.793 RESID 28 (S): N 114.011 114.011 116.255 -2.244 RESID 28 (S): C 173.313 173.313 173.255 0.058 RESID 28 (S): CA 56.555 56.555 59.267 -2.712 RESID 28 (S): CB 62.665 62.665 63.070 -0.405 RESID 28 (S): H 7.058 7.058 8.263 -1.205 RESID 29 (D): N 123.008 123.008 122.187 0.821 RESID 29 (D): C 175.991 175.991 175.735 0.256 RESID 29 (D): CA 53.333 53.333 54.436 -1.103 RESID 29 (D): CB 39.889 39.889 41.716 -1.827 RESID 29 (D): H 8.220 8.220 8.223 -0.003 RESID 30 (V): N 119.570 119.570 116.692 2.878 RESID 30 (V): C 175.788 175.788 175.974 -0.186 RESID 30 (V): CA 61.332 61.332 62.910 -1.578 RESID 30 (V): CB 31.889 31.889 33.695 -1.806 RESID 30 (V): H 7.823 7.823 7.876 -0.053 RESID 31 (E): N 124.976 124.976 118.097 6.879 RESID 31 (E): C 176.229 176.229 175.510 0.719 RESID 31 (E): CA 55.397 55.397 58.120 -2.723 RESID 31 (E): CB 28.704 28.704 30.684 -1.980 RESID 31 (E): H 8.390 8.390 8.302 0.088 RESID 32 (E): N 122.629 122.629 119.122 3.507 RESID 32 (E): C 175.788 175.788 175.085 0.703 RESID 32 (E): CA 55.444 55.444 55.520 -0.076 RESID 32 (E): CB 29.001 29.001 30.301 -1.300 RESID 32 (E): H 8.307 8.307 8.494 -0.187 RESID 33 (N): N 119.996 119.996 118.473 1.523 RESID 33 (N): C 174.601 174.601 173.862 0.739 RESID 33 (N): CA 52.555 52.555 53.676 -1.121 RESID 33 (N): CB 37.778 37.778 37.631 0.147 RESID 33 (N): H 8.386 8.386 8.059 0.327 RESID 34 (R): N 122.424 122.424 119.075 3.349 RESID 34 (R): C 176.195 176.195 175.616 0.579 RESID 34 (R): CA 55.332 55.332 55.373 -0.041 RESID 34 (R): CB 29.334 29.334 30.726 -1.392 RESID 34 (R): H 8.211 8.211 7.824 0.387 RESID 35 (T): N 116.319 116.319 115.858 0.461 RESID 35 (T): C 174.093 174.093 175.494 -1.401 RESID 35 (T): CA 60.999 60.999 63.572 -2.573 RESID 35 (T): CB 68.887 68.887 69.279 -0.392 RESID 35 (T): H 8.143 8.143 8.403 -0.260 RESID 36 (E): N 123.405 123.405 118.916 4.489 RESID 36 (E): C 175.279 175.279 175.177 0.102 RESID 36 (E): CA 55.397 55.397 56.193 -0.796 RESID 36 (E): CB 28.815 28.815 28.887 -0.072 RESID 36 (E): H 8.270 8.270 8.230 0.040 RESID 37 (A): N 126.500 126.500 123.759 2.741 RESID 37 (A): C 175.279 175.279 176.712 -1.433 RESID 37 (A): CA 49.638 49.638 51.808 -2.170 RESID 37 (A): CB 17.074 17.074 19.079 -2.005 RESID 37 (A): H 8.170 8.170 8.222 -0.052 RESID 39 (E): N 121.397 121.397 116.193 5.204 RESID 39 (E): C 176.771 176.771 176.531 0.240 RESID 39 (E): CA 55.999 55.999 56.831 -0.832 RESID 39 (E): CB 29.001 29.001 31.524 -2.523 RESID 39 (E): H 8.480 8.480 7.939 0.541 RESID 40 (G): N 110.587 110.587 108.424 2.163 RESID 40 (G): C 174.330 174.330 174.761 -0.431 RESID 40 (G): CA 44.555 44.555 45.052 -0.497 RESID 40 (G): H 8.388 8.388 8.050 0.338 RESID 41 (T): N 113.357 113.357 115.918 -2.561 RESID 41 (T): C 175.279 175.279 173.854 1.425 RESID 41 (T): CA 61.332 61.332 62.644 -1.312 RESID 41 (T): CB 68.887 68.887 68.055 0.832 RESID 41 (T): H 8.072 8.072 8.393 -0.321 RESID 42 (E): N 123.483 123.483 118.804 4.679 RESID 42 (E): C 177.076 177.076 176.383 0.693 RESID 42 (E): CA 56.505 56.505 57.924 -1.419 RESID 42 (E): CB 28.040 28.040 30.977 -2.937 RESID 42 (E): H 8.741 8.741 7.626 1.115 RESID 43 (S): N 115.380 115.380 115.962 -0.582 RESID 43 (S): C 175.483 175.483 175.010 0.473 RESID 43 (S): CA 57.999 57.999 60.954 -2.955 RESID 43 (S): CB 62.221 62.221 63.414 -1.193 RESID 43 (S): H 8.297 8.297 8.320 -0.023 RESID 86 (V): N 118.964 118.964 121.404 -2.440 RESID 86 (V): C 176.466 176.466 176.475 -0.009 RESID 86 (V): CA 64.999 64.999 65.957 -0.958 RESID 86 (V): CB 30.112 30.112 31.879 -1.767 RESID 86 (V): H 7.342 7.342 8.201 -0.859 RESID 87 (K): N 118.061 118.061 119.023 -0.962 RESID 87 (K): C 178.669 178.669 178.804 -0.135 RESID 87 (K): CA 58.443 58.443 59.383 -0.940 RESID 87 (K): CB 30.778 30.778 32.267 -1.489 RESID 87 (K): H 7.312 7.312 7.700 -0.388 RESID 88 (Q): N 116.417 116.417 118.790 -2.373 RESID 88 (Q): C 177.212 177.212 178.037 -0.825 RESID 88 (Q): CA 57.888 57.888 58.040 -0.152 RESID 88 (Q): CB 26.890 26.890 28.307 -1.417 RESID 88 (Q): H 7.924 7.924 7.619 0.305 RESID 89 (A): N 120.666 120.666 122.897 -2.231 RESID 89 (A): C 179.076 179.076 179.584 -0.508 RESID 89 (A): CA 53.999 53.999 54.797 -0.798 RESID 89 (A): CB 17.113 17.113 17.516 -0.403 RESID 89 (A): H 7.605 7.605 8.126 -0.521 RESID 90 (L): N 119.883 119.883 118.702 1.181 RESID 90 (L): C 179.178 179.178 178.711 0.467 RESID 90 (L): CA 57.332 57.332 57.840 -0.508 RESID 90 (L): CB 40.889 40.889 41.526 -0.637 RESID 90 (L): H 8.283 8.283 8.060 0.223 RESID 91 (R): N 118.692 118.692 118.522 0.170 RESID 91 (R): C 178.432 178.432 178.540 -0.108 RESID 91 (R): CA 59.666 59.666 59.300 0.366 RESID 91 (R): CB 29.334 29.334 30.198 -0.865 RESID 91 (R): H 8.011 8.011 7.598 0.413 RESID 92 (E): N 116.799 116.799 119.510 -2.711 RESID 92 (E): C 179.788 179.788 178.765 1.023 RESID 92 (E): CA 58.110 58.110 59.582 -1.472 RESID 92 (E): CB 27.890 27.890 29.819 -1.929 RESID 92 (E): H 7.802 7.802 7.833 -0.031 RESID 93 (A): N 124.583 124.583 119.929 4.654 RESID 93 (A): C 180.161 180.161 179.461 0.700 RESID 93 (A): CA 54.290 54.290 54.208 0.082 RESID 93 (A): CB 18.071 18.071 18.982 -0.911 RESID 93 (A): H 8.795 8.795 8.588 0.207 RESID 94 (G): N 107.341 107.341 105.049 2.292 RESID 94 (G): C 175.673 175.673 174.492 1.181 RESID 94 (G): CA 46.333 46.333 46.580 -0.247 RESID 94 (G): H 8.949 8.949 8.469 0.480 RESID 95 (D): N 122.494 122.494 117.140 5.354 RESID 95 (D): C 175.822 175.822 177.678 -1.856 RESID 95 (D): CA 62.448 62.448 55.287 7.161 RESID 95 (D): CB 38.604 38.604 41.901 -3.297 RESID 95 (D): H 8.129 8.129 7.693 0.436 RESID 96 (E): N 123.198 123.198 120.253 2.945 RESID 96 (E): C 177.367 177.367 178.449 -1.082 RESID 96 (E): CA 57.391 57.391 57.325 0.066 RESID 96 (E): CB 27.929 27.929 30.371 -2.442 RESID 96 (E): H 8.691 8.691 7.668 1.023 RESID 97 (F): N 113.232 113.232 118.752 -5.520 RESID 97 (F): C 175.163 175.163 176.752 -1.589 RESID 97 (F): CA 61.888 61.888 60.591 1.297 RESID 97 (F): H 7.939 7.939 8.749 -0.810 N HA C CA CB H RESID 2 (S): 2.851 ----- 0.157 0.543 -2.345 0.363 RESID 3 (Q): 0.123 ----- -0.594 -3.642 -1.117 -0.139 RESID 4 (S): 4.054 ----- -0.705 -0.715 -0.667 -0.366 RESID 5 (N): 0.747 ----- -0.381 -1.444 -1.060 0.014 RESID 6 (R): -1.439 ----- -1.593 -2.423 -1.977 0.307 RESID 7 (E): -2.052 ----- -0.013 -1.179 -1.484 0.102 RESID 8 (L): -1.069 ----- -0.570 -1.556 -2.099 -0.539 RESID 9 (V): -1.523 ----- -1.205 -1.349 -0.978 -0.332 RESID 10 (V): -2.472 ----- 0.766 -1.848 -1.462 0.059 RESID 11 (D): 0.763 ----- -1.147 0.468 0.973 -0.476 RESID 12 (F): 1.208 ----- 0.715 1.186 -0.431 0.283 RESID 13 (L): -4.226 ----- 0.170 -0.896 -0.566 0.047 RESID 14 (S): 0.237 ----- 0.180 0.028 -2.255 -0.327 RESID 15 (Y): 2.858 ----- -0.078 -1.922 -1.690 0.782 RESID 16 (K): 1.572 ----- 1.818 -2.243 -3.654 0.407 RESID 17 (L): 1.487 ----- 0.769 1.153 -2.389 0.674 RESID 18 (S): 0.960 ----- 1.677 -1.239 -0.776 0.236 RESID 19 (Q): 2.514 ----- -0.774 -0.550 -1.435 -0.067 RESID 20 (K): 0.530 ----- -1.815 -4.210 -2.035 -0.686 RESID 21 (G): 1.221 ----- 0.383 -0.995 ----- -0.089 RESID 22 (Y): 3.522 ----- 1.543 -1.101 0.446 0.689 RESID 23 (S): -0.368 ----- -1.996 0.379 -0.895 0.076 RESID 24 (W): 4.697 ----- 0.274 0.297 0.702 0.365 RESID 25 (S): -3.436 ----- 0.624 0.696 -0.841 1.330 RESID 26 (Q): 1.932 ----- 1.478 -0.660 0.379 -0.597 RESID 27 (F): -2.428 ----- 0.198 -3.094 -1.183 -0.793 RESID 28 (S): -2.244 ----- 0.058 -2.712 -0.405 -1.205 RESID 29 (D): 0.821 ----- 0.256 -1.103 -1.827 -0.003 RESID 30 (V): 2.878 ----- -0.186 -1.578 -1.806 -0.053 RESID 31 (E): 6.879 ----- 0.719 -2.723 -1.980 0.088 RESID 32 (E): 3.507 ----- 0.703 -0.076 -1.300 -0.187 RESID 33 (N): 1.523 ----- 0.739 -1.121 0.147 0.327 RESID 34 (R): 3.349 ----- 0.579 -0.041 -1.392 0.387 RESID 35 (T): 0.461 ----- -1.401 -2.573 -0.392 -0.260 RESID 36 (E): 4.489 ----- 0.102 -0.796 -0.072 0.040 RESID 37 (A): 2.741 ----- -1.433 -2.170 -2.005 -0.052 RESID 39 (E): 5.204 ----- 0.240 -0.832 -2.523 0.541 RESID 40 (G): 2.163 ----- -0.431 -0.497 ----- 0.338 RESID 41 (T): -2.561 ----- 1.425 -1.312 0.832 -0.321 RESID 42 (E): 4.679 ----- 0.693 -1.419 -2.937 1.115 RESID 43 (S): -0.582 ----- 0.473 -2.955 -1.193 -0.023 RESID 86 (V): -2.440 ----- -0.009 -0.958 -1.767 -0.859 RESID 87 (K): -0.962 ----- -0.135 -0.940 -1.489 -0.388 RESID 88 (Q): -2.373 ----- -0.825 -0.152 -1.417 0.305 RESID 89 (A): -2.231 ----- -0.508 -0.798 -0.403 -0.521 RESID 90 (L): 1.181 ----- 0.467 -0.508 -0.637 0.223 RESID 91 (R): 0.170 ----- -0.108 0.366 -0.865 0.413 RESID 92 (E): -2.711 ----- 1.023 -1.472 -1.929 -0.031 RESID 93 (A): 4.654 ----- 0.700 0.082 -0.911 0.207 RESID 94 (G): 2.292 ----- 1.181 -0.247 ----- 0.480 RESID 95 (D): 5.354 ----- -1.856 7.161 -3.297 0.436 RESID 96 (E): 2.945 ----- -1.082 0.066 -2.442 1.023 RESID 97 (F): -5.520 ----- -1.589 1.297 ----- -0.810 DATA CS_STAT_INFO N RMS: 3.068 ppm Count: 54 Average Difference: -1.009 +/- 2.925 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.991 ppm Count: 54 Average Difference: -0.036 +/- 0.999 ppm DATA CS_STAT_INFO CA RMS: 1.828 ppm Count: 54 Average Difference: 0.841 +/- 1.638 ppm DATA CS_STAT_INFO CB RMS: 1.623 ppm Count: 50 Average Difference: 1.262 +/- 1.031 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 54 Average Difference: -0.057 +/- 0.509 ppm